
                                 *****************
                                 * O   R   C   A *
                                 *****************

                                            #,                                       
                                            ###                                      
                                            ####                                     
                                            #####                                    
                                            ######                                   
                                           ########,                                 
                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  20.34  17.63  19.93  #1
| 14>   C  21.04  17.93  21.28  #2
| 15>   C  20.49  16.79  22.31  #3
| 16>   C  20.12  15.57  21.34  #4
| 17>   C  19.86  16.14  19.93  #5
| 18>   H  21.05  17.73  19.05  #6
| 19>   H  19.57  18.36  19.83  #7
| 20>   H  20.63  18.78  21.78  #8
| 21>   H  22.13  18.06  21.16  #9
| 22>   H  19.7  17.23  22.84  #10
| 23>   H  21.24  16.66  23.11  #11
| 24>   H  19.2  15.14  21.68  #12
| 25>   H  21.01  14.89  21.42  #13
| 26>   H  18.77  16.21  19.63  #14
| 27>   H  20.39  15.57  19.18  #15
| 28>   C  19.05  22.61  21.8  #16
| 29>   C  20.61  22.38  21.8  #17
| 30>   C  21  21.4  22.96  #18
| 31>   C  19.63  20.98  23.59  #19
| 32>   C  18.43  21.7  22.84  #20
| 33>   H  18.66  22.5  20.77  #21
| 34>   H  18.66  23.61  21.94  #22
| 35>   H  21.18  23.28  21.97  #23
| 36>   H  20.87  21.96  20.78  #24
| 37>   H  21.62  21.95  23.71  #25
| 38>   H  21.57  20.6  22.55  #26
| 39>   H  19.65  21.1  24.71  #27
| 40>   H  19.36  19.95  23.55  #28
| 41>   H  17.9  22.27  23.55  #29
| 42>   H  17.72  20.99  22.41  #30
| 43>   C  26.07  20.82  22.21  #31
| 44>   C  27.26  21.12  21.2  #32
| 45>   C  26.67  21.03  19.82  #33
| 46>   C  25.37  20.15  19.93  #34
| 47>   C  24.92  20.18  21.38  #35
| 48>   H  25.74  21.72  22.7  #36
| 49>   H  26.34  20.13  23.03  #37
| 50>   H  28.13  20.48  21.29  #38
| 51>   H  27.61  22.15  21.38  #39
| 52>   H  27.34  20.76  18.99  #40
| 53>   H  26.42  22.03  19.49  #41
| 54>   H  25.6  19.16  19.6  #42
| 55>   H  24.54  20.53  19.31  #43
| 56>   H  24.69  19.12  21.69  #44
| 57>   H  23.99  20.72  21.42  #45
| 58>   C  18.41  17.71  25.97  #46
| 59>   C  17.35  16.57  25.82  #47
| 60>   C  17.49  15.58  26.98  #48
| 61>   C  18.52  16.2  28.01  #49
| 62>   C  18.94  17.61  27.41  #50
| 63>   H  17.9  18.62  25.73  #51
| 64>   H  19.23  17.7  25.25  #52
| 65>   H  17.54  16.05  24.83  #53
| 66>   H  16.35  17.03  25.77  #54
| 67>   H  17.95  14.71  26.48  #55
| 68>   H  16.53  15.24  27.36  #56
| 69>   H  19.41  15.62  28.26  #57
| 70>   H  18.09  16.39  28.95  #58
| 71>   H  19.99  17.71  27.37  #59
| 72>   H  18.63  18.43  28.05  #60
| 73>   C  15.23  23.5  22.17  #61
| 74>   C  14.45  23.42  20.83  #62
| 75>   C  13.5  24.61  20.72  #63
| 76>   C  13.83  25.56  21.94  #64
| 77>   C  14.65  24.73  22.97  #65
| 78>   H  16.29  23.71  22.01  #66
| 79>   H  15.15  22.54  22.65  #67
| 80>   H  13.92  22.54  20.72  #68
| 81>   H  15.12  23.46  19.97  #69
| 82>   H  12.51  24.17  20.75  #70
| 83>   H  13.69  25.11  19.74  #71
| 84>   H  12.87  25.89  22.31  #72
| 85>   H  14.43  26.41  21.63  #73
| 86>   H  14.03  24.43  23.85  #74
| 87>   H  15.52  25.37  23.32  #75
| 88>   C  22.04  24.66  24.79  #76
| 89>   C  22.4  25.98  25.39  #77
| 90>   C  21.51  26.21  26.59  #78
| 91>   C  20.74  24.92  26.85  #79
| 92>   C  21.09  23.93  25.77  #80
| 93>   H  22.85  23.94  24.55  #81
| 94>   H  21.5  24.67  23.85  #82
| 95>   H  22.37  26.81  24.7  #83
| 96>   H  23.48  25.94  25.66  #84
| 97>   H  20.82  27  26.42  #85
| 98>   H  22.22  26.32  27.5  #86
| 99>   H  19.66  25.21  26.97  #87
|100>   H  21.14  24.65  27.85  #88
|101>   H  20.11  23.65  25.31  #89
|102>   H  21.46  23.02  26.21  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

                     *******************************
                     * Energy+Gradient Calculation *
                     *******************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.340000   17.630000   19.930000
  C     21.040000   17.930000   21.280000
  C     20.490000   16.790000   22.310000
  C     20.120000   15.570000   21.340000
  C     19.860000   16.140000   19.930000
  H     21.050000   17.730000   19.050000
  H     19.570000   18.360000   19.830000
  H     20.630000   18.780000   21.780000
  H     22.130000   18.060000   21.160000
  H     19.700000   17.230000   22.840000
  H     21.240000   16.660000   23.110000
  H     19.200000   15.140000   21.680000
  H     21.010000   14.890000   21.420000
  H     18.770000   16.210000   19.630000
  H     20.390000   15.570000   19.180000
  C     19.050000   22.610000   21.800000
  C     20.610000   22.380000   21.800000
  C     21.000000   21.400000   22.960000
  C     19.630000   20.980000   23.590000
  C     18.430000   21.700000   22.840000
  H     18.660000   22.500000   20.770000
  H     18.660000   23.610000   21.940000
  H     21.180000   23.280000   21.970000
  H     20.870000   21.960000   20.780000
  H     21.620000   21.950000   23.710000
  H     21.570000   20.600000   22.550000
  H     19.650000   21.100000   24.710000
  H     19.360000   19.950000   23.550000
  H     17.900000   22.270000   23.550000
  H     17.720000   20.990000   22.410000
  C     26.070000   20.820000   22.210000
  C     27.260000   21.120000   21.200000
  C     26.670000   21.030000   19.820000
  C     25.370000   20.150000   19.930000
  C     24.920000   20.180000   21.380000
  H     25.740000   21.720000   22.700000
  H     26.340000   20.130000   23.030000
  H     28.130000   20.480000   21.290000
  H     27.610000   22.150000   21.380000
  H     27.340000   20.760000   18.990000
  H     26.420000   22.030000   19.490000
  H     25.600000   19.160000   19.600000
  H     24.540000   20.530000   19.310000
  H     24.690000   19.120000   21.690000
  H     23.990000   20.720000   21.420000
  C     18.410000   17.710000   25.970000
  C     17.350000   16.570000   25.820000
  C     17.490000   15.580000   26.980000
  C     18.520000   16.200000   28.010000
  C     18.940000   17.610000   27.410000
  H     17.900000   18.620000   25.730000
  H     19.230000   17.700000   25.250000
  H     17.540000   16.050000   24.830000
  H     16.350000   17.030000   25.770000
  H     17.950000   14.710000   26.480000
  H     16.530000   15.240000   27.360000
  H     19.410000   15.620000   28.260000
  H     18.090000   16.390000   28.950000
  H     19.990000   17.710000   27.370000
  H     18.630000   18.430000   28.050000
  C     15.230000   23.500000   22.170000
  C     14.450000   23.420000   20.830000
  C     13.500000   24.610000   20.720000
  C     13.830000   25.560000   21.940000
  C     14.650000   24.730000   22.970000
  H     16.290000   23.710000   22.010000
  H     15.150000   22.540000   22.650000
  H     13.920000   22.540000   20.720000
  H     15.120000   23.460000   19.970000
  H     12.510000   24.170000   20.750000
  H     13.690000   25.110000   19.740000
  H     12.870000   25.890000   22.310000
  H     14.430000   26.410000   21.630000
  H     14.030000   24.430000   23.850000
  H     15.520000   25.370000   23.320000
  C     22.040000   24.660000   24.790000
  C     22.400000   25.980000   25.390000
  C     21.510000   26.210000   26.590000
  C     20.740000   24.920000   26.850000
  C     21.090000   23.930000   25.770000
  H     22.850000   23.940000   24.550000
  H     21.500000   24.670000   23.850000
  H     22.370000   26.810000   24.700000
  H     23.480000   25.940000   25.660000
  H     20.820000   27.000000   26.420000
  H     22.220000   26.320000   27.500000
  H     19.660000   25.210000   26.970000
  H     21.140000   24.650000   27.850000
  H     20.110000   23.650000   25.310000
  H     21.460000   23.020000   26.210000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   38.437030   33.315872   37.662242
   1 C     6.0000    0    12.011   39.759838   33.882790   40.213372
   2 C     6.0000    0    12.011   38.720488   31.728502   42.159790
   3 C     6.0000    0    12.011   38.021290   29.423036   40.326756
   4 C     6.0000    0    12.011   37.529961   30.500180   37.662242
   5 H     1.0000    0     1.008   39.778735   33.504844   35.999283
   6 H     1.0000    0     1.008   36.981940   34.695372   37.473269
   7 H     1.0000    0     1.008   38.985050   35.489057   41.158235
   8 H     1.0000    0     1.008   41.819639   34.128454   39.986605
   9 H     1.0000    0     1.008   37.227605   32.559981   43.161345
  10 H     1.0000    0     1.008   40.137783   31.482837   43.671571
  11 H     1.0000    0     1.008   36.282742   28.610454   40.969263
  12 H     1.0000    0     1.008   39.703146   28.138022   40.477934
  13 H     1.0000    0     1.008   35.470160   30.632461   37.095324
  14 H     1.0000    0     1.008   38.531516   29.423036   36.244947
  15 C     6.0000    0    12.011   35.999283   42.726708   41.196030
  16 C     6.0000    0    12.011   38.947256   42.292071   41.196030
  17 C     6.0000    0    12.011   39.684249   40.440139   43.388112
  18 C     6.0000    0    12.011   37.095324   39.646454   44.578639
  19 C     6.0000    0    12.011   34.827653   41.007057   43.161345
  20 H     1.0000    0     1.008   35.262290   42.518838   39.249612
  21 H     1.0000    0     1.008   35.262290   44.616434   41.460591
  22 H     1.0000    0     1.008   40.024400   43.992824   41.517283
  23 H     1.0000    0     1.008   39.438584   41.498386   39.268509
  24 H     1.0000    0     1.008   40.855879   41.479489   44.805407
  25 H     1.0000    0     1.008   40.761393   38.928358   42.613324
  26 H     1.0000    0     1.008   37.133119   39.873221   46.695133
  27 H     1.0000    0     1.008   36.585098   37.700036   44.503050
  28 H     1.0000    0     1.008   33.826098   42.084201   44.503050
  29 H     1.0000    0     1.008   33.485947   39.665352   42.348763
  30 C     6.0000    0    12.011   49.265160   39.344098   41.970817
  31 C     6.0000    0    12.011   51.513934   39.911016   40.062194
  32 C     6.0000    0    12.011   50.398996   39.740941   37.454372
  33 C     6.0000    0    12.011   47.942352   38.077982   37.662242
  34 C     6.0000    0    12.011   47.091975   38.134673   40.402345
  35 H     1.0000    0     1.008   48.641551   41.044852   42.896783
  36 H     1.0000    0     1.008   49.775386   38.040187   43.520393
  37 H     1.0000    0     1.008   53.157996   38.701591   40.232269
  38 H     1.0000    0     1.008   52.175339   41.857434   40.402345
  39 H     1.0000    0     1.008   51.665113   39.230715   35.885899
  40 H     1.0000    0     1.008   49.926564   41.630667   36.830762
  41 H     1.0000    0     1.008   48.376989   36.207153   37.038632
  42 H     1.0000    0     1.008   46.373879   38.796078   36.490612
  43 H     1.0000    0     1.008   46.657338   36.131564   40.988160
  44 H     1.0000    0     1.008   45.334530   39.155125   40.477934
  45 C     6.0000    0    12.011   34.789858   33.467050   49.076188
  46 C     6.0000    0    12.011   32.786748   31.312762   48.792729
  47 C     6.0000    0    12.011   33.051310   29.441933   50.984811
  48 C     6.0000    0    12.011   34.997728   30.613563   52.931229
  49 C     6.0000    0    12.011   35.791413   33.278077   51.797393
  50 H     1.0000    0     1.008   33.826098   35.186701   48.622653
  51 H     1.0000    0     1.008   36.339434   33.448153   47.715585
  52 H     1.0000    0     1.008   33.145796   30.330104   46.921900
  53 H     1.0000    0     1.008   30.897022   32.182036   48.698242
  54 H     1.0000    0     1.008   33.920584   27.797871   50.039948
  55 H     1.0000    0     1.008   31.237173   28.799426   51.702907
  56 H     1.0000    0     1.008   36.679584   29.517522   53.403661
  57 H     1.0000    0     1.008   34.185146   30.972611   54.707572
  58 H     1.0000    0     1.008   37.775625   33.467050   51.721804
  59 H     1.0000    0     1.008   35.205598   34.827653   53.006818
  60 C     6.0000    0    12.011   28.780529   44.408564   41.895228
  61 C     6.0000    0    12.011   27.306543   44.257386   39.362995
  62 C     6.0000    0    12.011   25.511303   46.506160   39.155125
  63 C     6.0000    0    12.011   26.134912   48.301400   41.460591
  64 C     6.0000    0    12.011   27.684488   46.732927   43.407009
  65 H     1.0000    0     1.008   30.783639   44.805407   41.592872
  66 H     1.0000    0     1.008   28.629351   42.594427   42.802297
  67 H     1.0000    0     1.008   26.304988   42.594427   39.155125
  68 H     1.0000    0     1.008   28.572659   44.332975   37.737831
  69 H     1.0000    0     1.008   23.640474   45.674681   39.211817
  70 H     1.0000    0     1.008   25.870351   47.451023   37.303194
  71 H     1.0000    0     1.008   24.320775   48.925010   42.159790
  72 H     1.0000    0     1.008   27.268748   49.907667   40.874776
  73 H     1.0000    0     1.008   26.512858   46.166009   45.069968
  74 H     1.0000    0     1.008   29.328550   47.942352   44.068413
  75 C     6.0000    0    12.011   41.649564   46.600646   46.846311
  76 C     6.0000    0    12.011   42.329865   49.095085   47.980147
  77 C     6.0000    0    12.011   40.648009   49.529722   50.247818
  78 C     6.0000    0    12.011   39.192920   47.091975   50.739147
  79 C     6.0000    0    12.011   39.854324   45.221146   48.698242
  80 H     1.0000    0     1.008   43.180242   45.240044   46.392777
  81 H     1.0000    0     1.008   40.629112   46.619544   45.069968
  82 H     1.0000    0     1.008   42.273174   50.663558   46.676236
  83 H     1.0000    0     1.008   44.370770   49.019496   48.490373
  84 H     1.0000    0     1.008   39.344098   51.022606   49.926564
  85 H     1.0000    0     1.008   41.989715   49.737592   51.967469
  86 H     1.0000    0     1.008   37.152016   47.639996   50.965914
  87 H     1.0000    0     1.008   39.948810   46.581749   52.628873
  88 H     1.0000    0     1.008   38.002393   44.692023   47.828968
  89 H     1.0000    0     1.008   40.553523   43.501496   49.529722

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.550000000000     0.00000000     0.00000000
 C      2   1   0     1.631870092869   105.20748916     0.00000000
 C      3   2   1     1.601936328323   103.16074432    26.78435334
 C      4   3   2     1.542919310917   108.11497393   336.52578326
 H      1   2   3     1.135121138910   112.06685393   222.14013768
 H      1   2   3     1.065739180100   105.98830340   103.84423390
 H      2   1   3     1.067988763986   112.85683497   254.80939805
 H      2   1   3     1.104264461078   111.95739103   130.52965712
 H      3   2   1     1.048141211860   106.25600066   263.31498372
 H      3   2   1     1.104264461078   108.09518507   155.31784200
 H      4   3   2     1.070934171646   108.17778604   220.88888021
 H      4   3   2     1.122898036333   103.59094700    98.95820676
 H      5   4   3     1.132695899172   115.27913092   256.35102833
 H      5   4   3     1.080879271704   110.89502247   132.30327222
 C      8   2   1     4.143150974802   152.17701691   320.65840786
 C     16   8   2     1.576863976378    59.19562013   276.15388567
 C     17  16   8     1.567832899259   109.71017027   307.87201612
 C     18  17  16     1.565311470603   104.34645996     3.55600358
 C     16   8   2     1.514628667364    66.67296389   144.89612751
 H     16   8   2     1.106842355532    92.17825196    27.65798525
 H     16   8   2     1.082450922675   172.75995481   195.10172203
 H     17  16   8     1.078795624759   113.64266799   189.58338685
 H     17  16   8     1.133313725321   106.32090158    69.36438081
 H     18  17  16     1.117765628385   109.07787673   245.65658347
 H     18  17  16     1.064424727259   108.54233674   126.59935199
 H     19  18  17     1.126587768441   110.85502164   229.73270266
 H     19  18  17     1.065551500398   117.77687310   117.66067876
 H     20  16   8     1.053517916317   110.09717821   164.58283482
 H     20  16   8     1.092291169973   112.72444274   283.79294875
 C     26  18  17     4.518185476494   121.71772658    89.60576707
 C     31  26  18     1.589402403421   143.38923197   260.71722670
 C     32  31  26     1.503529181626   106.14985581   343.04749033
 C     33  32  31     1.573689931340   107.06642093   337.78726614
 C     34  33  32     1.518519015357   107.48768038    21.29784913
 H     31  26  18     1.076568622987    72.61203876     2.99826737
 H     31  26  18     1.105169670232    99.03794631   106.00890583
 H     32  31  26     1.083789647487   115.89907212   219.51116230
 H     32  31  26     1.102633211907   108.07354849   100.19147315
 H     33  32  31     1.100318135813   117.91079426   206.63559383
 H     33  32  31     1.082312339392   108.37210016    96.77484146
 H     34  33  32     1.068597211301   108.58292696   259.77085410
 H     34  33  32     1.103494449465   112.92377190   140.14616259
 H     35  34  33     1.128095740618   107.71336915   226.82679963
 H     35  34  33     1.076150547089   107.54780151   112.31476941
 C     10   3   2     3.419268927710   143.72302573   227.84932679
 C     46  10   3     1.563873396410    93.76041156   259.90498905
 C     47  46  10     1.531437233451   109.67117777   125.53190503
 C     48  47  46     1.583098228159   107.40497427     8.09253509
 C     46  10   3     1.537693077308   135.89601478    17.63431671
 H     46  10   3     1.070420478130    95.38519358   153.44885538
 H     46  10   3     1.091283647820    27.28591783    46.31488167
 H     47  46  10     1.134283915076   107.71976474     5.28020604
 H     47  46  10     1.101862060332   108.37134453   249.03748189
 H     48  47  46     1.103856874780   101.80006845   253.18271079
 H     48  47  46     1.087014259336   112.72180777   139.76479586
 H     49  48  47     1.091329464461   118.13163591   237.62377967
 H     49  48  47     1.050999524262   112.73792368   117.58903305
 H     50  46  10     1.055509355714   107.53108088    22.52814044
 H     50  46  10     1.085403150908   113.86665504   136.67819749
 C     29  20  16     3.247491339480   109.39965091    70.41489593
 C     61  29  20     1.552546295606   139.49166955     5.98079076
 C     62  61  29     1.526663027652   109.55144948   197.73273069
 C     63  62  61     1.581075583266   106.43199050     7.32468778
 C     64  63  62     1.556341864759   107.46960682   343.26402592
 H     61  29  20     1.092382716817    48.49022791   291.83672904
 H     61  29  20     1.076289923766    62.20990030    90.70226775
 H     62  61  29     1.033150521463   113.17325164    74.97684495
 H     62  61  29     1.090917045426   111.71311535   316.44588517
 H     63  62  61     1.083789647487   104.47588863   245.91878116
 H     63  62  61     1.116467643956   107.84419199   127.53332358
 H     64  63  62     1.080462863776   105.20708828   221.60459658
 H     64  63  62     1.085633455638   111.43587326   101.86557457
 H     65  64  63     1.117497203576   111.83953867   255.68941957
 H     65  64  63     1.135341358359   107.88661651   135.21712268
 C     25  18  17     2.947354746209   141.01741545    28.54850095
 C     76  25  18     1.493987951759   173.66208829   199.91231558
 C     77  76  25     1.511621645783   108.14232679   249.10425477
 C     78  77  76     1.524663897389   107.69714149     8.48039467
 C     79  78  77     1.506320019119   108.44918337   356.65952568
 H     76  25  18     1.110000000000    55.13440875   221.78327824
 H     76  25  18     1.084112540284    67.65275470   343.53446741
 H     77  76  82     1.079768493706   114.57156562   341.63328172
 H     77  76  82     1.113956911195   107.41172191   229.00638359
 H     78  77  76     1.062591172559   111.61938168   248.66344987
 H     78  77  76     1.159439519768   106.07852902   120.27550866
 H     79  78  77     1.124677731619   106.55866289   228.70079596
 H     79  78  77     1.110360301884   100.21748979   116.06273189
 H     80  79  78     1.118212859880   104.82570751   236.70953982
 H     80  79  78     1.076382831524   110.02468640   124.36223558

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.929075507578     0.00000000     0.00000000
 C      2   1   0     3.083787561659   105.20748916     0.00000000
 C      3   2   1     3.027220944509   103.16074432    26.78435334
 C      4   3   2     2.915694944371   108.11497393   336.52578326
 H      1   2   3     2.145068081364   112.06685393   222.14013768
 H      1   2   3     2.013955180579   105.98830340   103.84423390
 H      2   1   3     2.018206278038   112.85683497   254.80939805
 H      2   1   3     2.086757410860   111.95739103   130.52965712
 H      3   2   1     1.980699840092   106.25600066   263.31498372
 H      3   2   1     2.086757410860   108.09518507   155.31784200
 H      4   3   2     2.023772291870   108.17778604   220.88888021
 H      4   3   2     2.121969764987   103.59094700    98.95820676
 H      5   4   3     2.140485042450   115.27913092   256.35102833
 H      5   4   3     2.042565807353   110.89502247   132.30327222
 C      8   2   1     7.829420673864   152.17701691   320.65840786
 C     16   8   2     2.979841065801    59.19562013   276.15388567
 C     17  16   8     2.962774803352   109.71017027   307.87201612
 C     18  17  16     2.958009993724   104.34645996     3.55600358
 C     16   8   2     2.862233375904    66.67296389   144.89612751
 H     16   8   2     2.091628925380    92.17825196    27.65798525
 H     16   8   2     2.045535797266   172.75995481   195.10172203
 H     17  16   8     2.038628285268   113.64266799   189.58338685
 H     17  16   8     2.141652564670   106.32090158    69.36438081
 H     18  17  16     2.112270919559   109.07787673   245.65658347
 H     18  17  16     2.011471224693   108.54233674   126.59935199
 H     19  18  17     2.128942348178   110.85502164   229.73270266
 H     19  18  17     2.013600517341   117.77687310   117.66067876
 H     20  16   8     1.990860339018   110.09717821   164.58283482
 H     20  16   8     2.064131169749   112.72444274   283.79294875
 C     26  18  17     8.538133172834   121.71772658    89.60576707
 C     31  26  18     3.003535259062   143.38923197   260.71722670
 C     32  31  26     2.841258387631   106.14985581   343.04749033
 C     33  32  31     2.973842989941   107.06642093   337.78726614
 C     34  33  32     2.869585068176   107.48768038    21.29784913
 H     31  26  18     2.034419861818    72.61203876     2.99826737
 H     31  26  18     2.088468008254    99.03794631   106.00890583
 H     32  31  26     2.048065620529   115.89907212   219.51116230
 H     32  31  26     2.083674796670   108.07354849   100.19147315
 H     33  32  31     2.079299936874   117.91079426   206.63559383
 H     33  32  31     2.045273912814   108.37210016    96.77484146
 H     34  33  32     2.019356076831   108.58292696   259.77085410
 H     34  33  32     2.085302299791   112.92377190   140.14616259
 H     35  34  33     2.131792002611   107.71336915   226.82679963
 H     35  34  33     2.033629812868   107.54780151   112.31476941
 C     10   3   2     6.461481851598   143.72302573   227.84932679
 C     46  10   3     2.955292427341    93.76041156   259.90498905
 C     47  46  10     2.893996962512   109.67117777   125.53190503
 C     48  47  46     2.991622094316   107.40497427     8.09253509
 C     46  10   3     2.905818794138   135.89601478    17.63431671
 H     46  10   3     2.022801551807    95.38519358   153.44885538
 H     46  10   3     2.062227228807    27.28591783    46.31488167
 H     47  46  10     2.143485957606   107.71976474     5.28020604
 H     47  46  10     2.082217531386   108.37134453   249.03748189
 H     48  47  46     2.085987184381   101.80006845   253.18271079
 H     48  47  46     2.054159253812   112.72180777   139.76479586
 H     49  48  47     2.062313809710   118.13163591   237.62377967
 H     49  48  47     1.986101267738   112.73792368   117.58903305
 H     50  46  10     1.994623614091   107.53108088    22.52814044
 H     50  46  10     2.051114700110   113.86665504   136.67819749
 C     29  20  16     6.136869253899   109.39965091    70.41489593
 C     61  29  20     2.933887308929   139.49166955     5.98079076
 C     62  61  29     2.884975021046   109.55144948   197.73273069
 C     63  62  61     2.987799849403   106.43199050     7.32468778
 C     64  63  62     2.941059895150   107.46960682   343.26402592
 H     61  29  20     2.064304168213    48.49022791   291.83672904
 H     61  29  20     2.033893196617    62.20990030    90.70226775
 H     62  61  29     1.952371540684   113.17325164    74.97684495
 H     62  61  29     2.061534450681   111.71311535   316.44588517
 H     63  62  61     2.048065620529   104.47588863   245.91878116
 H     63  62  61     2.109818084461   107.84419199   127.53332358
 H     64  63  62     2.041778910410   105.20708828   221.60459658
 H     64  63  62     2.051549912978   111.43587326   101.86557457
 H     65  64  63     2.111763670181   111.83953867   255.68941957
 H     65  64  63     2.145484235812   107.88661651   135.21712268
 C     25  18  17     5.569693289848   141.01741545    28.54850095
 C     76  25  18     2.823228076202   173.66208829   199.91231558
 C     77  76  25     2.856550928637   108.14232679   249.10425477
 C     78  77  76     2.881197212341   107.69714149     8.48039467
 C     79  78  77     2.846532306179   108.44918337   356.65952568
 H     76  25  18     2.097596008653    55.13440875   221.78327824
 H     76  25  18     2.048675799486    67.65275470   343.53446741
 H     77  76  82     2.040466741141   114.57156562   341.63328172
 H     77  76  82     2.105073487148   107.41172191   229.00638359
 H     78  77  76     2.008006308458   111.61938168   248.66344987
 H     78  77  76     2.191023161207   106.07852902   120.27550866
 H     79  78  77     2.125332901680   106.55866289   228.70079596
 H     79  78  77     2.098276880539   100.21748979   116.06273189
 H     80  79  78     2.113116064601   104.82570751   236.70953982
 H     80  79  78     2.034068766835   110.02468640   124.36223558

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
 Group   2 Type H   : 5s1p contracted to 3s1p pattern {311/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      34.0613410000      0.0254393072
   2       5.1235746000      0.1900859489
   3       1.1646626000      0.8524411301
 S 1 
   1       0.3272304100      1.0000000000
 S 1 
   1       0.1030724100      1.0000000000
 P 1 
   1       0.8000000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 6 
   1   13575.3496820000      0.0006064549
   2    2035.2333680000      0.0046979088
   3     463.2256235900      0.0243324776
   4     131.2001959800      0.0973999683
   5      42.8530158910      0.3019558425
   6      15.5841857660      0.6623360915
 S 2 
   1       6.2067138508      0.6559530854
   2       2.5764896527      0.3758563329
 S 1 
   1       0.5769633942      1.0000000000
 S 1 
   1       0.2297283136      1.0000000000
 S 1 
   1       0.0951644400      1.0000000000
 P 4 
   1      34.6972322440      0.0113272200
   2       7.9582622826      0.0761696592
   3       2.3780826883      0.3019225220
   4       0.8143320818      0.7278502735
 P 1 
   1       0.2888754725      1.0000000000
 P 1 
   1       0.1005682367      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 8s6p5d3f1g contracted to 8s6p4d3f1g pattern {11111111/111111/2111/111/1}
 Group   2 Type H   : 4s3p2d contracted to 4s2p1d pattern {1111/21/2}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/C BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/C basis set for element : H 
 NewAuxCGTO H 
 S 1 
   1       9.3352160900      1.0000000000
 S 1 
   1       1.8611070400      1.0000000000
 S 1 
   1       0.5951246600      1.0000000000
 S 1 
   1       0.2644809900      1.0000000000
 P 2 
   1       2.4524982100      0.0844547495
   2       1.3540383000      0.9235458776
 P 1 
   1       0.5952239400      1.0000000000
 D 2 
   1       1.5816376600      1.0050058114
   2       0.6274396000     -0.0072040465
  end;

 # Auxiliary/C basis set for element : C 
 NewAuxCGTO C 
 S 1 
   1     281.4769331600      1.0000000000
 S 1 
   1      59.8626069100      1.0000000000
 S 1 
   1      23.2828449200      1.0000000000
 S 1 
   1       9.4336543900      1.0000000000
 S 1 
   1       3.3115794700      1.0000000000
 S 1 
   1       1.0743857900      1.0000000000
 S 1 
   1       0.4059170000      1.0000000000
 S 1 
   1       0.2068278200      1.0000000000
 P 1 
   1      24.7943227600      1.0000000000
 P 1 
   1       6.3790867800      1.0000000000
 P 1 
   1       2.7361982700      1.0000000000
 P 1 
   1       1.1318078500      1.0000000000
 P 1 
   1       0.4917128000      1.0000000000
 P 1 
   1       0.2376059100      1.0000000000
 D 2 
   1       9.0676879600      0.2778444250
   2       3.4116768900      0.7926293847
 D 1 
   1       1.4150161500      1.0000000000
 D 1 
   1       0.5879348600      1.0000000000
 D 1 
   1       0.2575308700      1.0000000000
 F 1 
   1       2.3870173500      1.0000000000
 F 1 
   1       1.1606799200      1.0000000000
 F 1 
   1       0.5528981700      1.0000000000
 G 1 
   1       1.2288470700      1.0000000000
  end;



           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file MyMol.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...     90
Number of basis functions                   ...   1290
Number of shells                            ...    570
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... SEGMENTED contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2130
   # of shells in Aux-J                     ...    750
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... AVAILABLE
   # of basis functions in Aux-C            ...   3180
   # of shells in Aux-C                     ...   1080
   Maximum angular momentum in Aux-C        ...      4
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     74060
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    134583
          la=0 lb=0:  26160 shell pairs
          la=1 lb=0:  23544 shell pairs
          la=1 lb=1:   5361 shell pairs
          la=2 lb=0:   8426 shell pairs
          la=2 lb=1:   3716 shell pairs
          la=2 lb=2:    653 shell pairs
          la=3 lb=0:   3854 shell pairs
          la=3 lb=1:   1681 shell pairs
          la=3 lb=2:    540 shell pairs
          la=3 lb=3:    125 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2800.479421267971 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 109.7 MB


           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2800.4794212680 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 1
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 8.278e-05
Time for diagonalization                   ...    0.304 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.244 sec
Total time needed                          ...    0.590 sec

Time for model grid setup =    0.896 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

GRIDX 1
-------
General Integration Accuracy     IntAcc      ... 3.816
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    47031
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      523
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    95878
Total number of batches                      ...     1540
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1065
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   206947
Total number of batches                      ...     3279
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2299
UseSFitting                                  ... on

Time for X-Grid setup             =    4.339 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4677736667   0.000000000000 0.03130122  0.00040793  0.2188433 0.7000
  1  -1170.0926112121  -0.624837545390 0.02344082  0.00032742  0.1629243 0.7000
                               ***Turning on DIIS***
  2  -1170.4625397720  -0.369928559932 0.01691616  0.00021864  0.1208593 0.7000
  3  -1174.7550873659  -4.292547593847 0.04244562  0.00047188  0.0890633 0.0000
  4  -1171.0169815328   3.738105833109 0.00476044  0.00008445  0.0072611 0.0000
                      *** Initiating the SOSCF procedure ***
                           *** Shutting down DIIS ***
                      *** Re-Reading the Fockian *** 
                      *** Removing any level shift *** 
ITER      Energy       Delta-E        Grad      Rot      Max-DP    RMS-DP
  5  -1171.24736416  -0.2303826226  0.001089  0.001089  0.002371  0.000038
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22096683   0.0263973299  0.000412  0.000500  0.002431  0.000034
  7  -1171.22109607  -0.0001292471  0.000155  0.000342  0.000942  0.000014
  8  -1171.22111616  -0.0000200860  0.000049  0.000046  0.000286  0.000004
  9  -1171.22111742  -0.0000012579  0.000014  0.000014  0.000036  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  10 CYCLES          *
               *****************************************************

Old exchange energy                            =   -177.376763179 Eh
New exchange energy                            =   -177.376648820 Eh
Exchange energy change after final integration =      0.000114359 Eh
Total energy after final integration           =  -1171.221003051 Eh
Final COS-X integration done in                =    37.850 sec

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :        -1171.22100305 Eh          -31870.54376 eV

Components:
Nuclear Repulsion  :         2800.47942127 Eh           76204.91924 eV
Electronic Energy  :        -3971.70042432 Eh         -108075.46300 eV
One Electron Energy:        -7153.98156459 Eh         -194669.73519 eV
Two Electron Energy:         3182.28114028 Eh           86594.27219 eV
Max COSX asymmetry :            0.00000733 Eh               0.00020 eV

Virial components:
Potential Energy   :        -2341.14656646 Eh          -63705.83682 eV
Kinetic Energy     :         1169.92556340 Eh           31835.29306 eV
Virial Ratio       :            2.00110728


---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...    5.5365e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4172e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7244e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6903e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (MyMol.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -11.223621      -305.4102 
   1   2.0000     -11.220511      -305.3256 
   2   2.0000     -11.217525      -305.2444 
   3   2.0000     -11.217513      -305.2441 
   4   2.0000     -11.216022      -305.2035 
   5   2.0000     -11.215631      -305.1928 
   6   2.0000     -11.215538      -305.1903 
   7   2.0000     -11.215031      -305.1765 
   8   2.0000     -11.214306      -305.1568 
   9   2.0000     -11.213270      -305.1286 
  10   2.0000     -11.213112      -305.1243 
  11   2.0000     -11.213014      -305.1216 
  12   2.0000     -11.212979      -305.1207 
  13   2.0000     -11.211699      -305.0858 
  14   2.0000     -11.211213      -305.0726 
  15   2.0000     -11.210832      -305.0622 
  16   2.0000     -11.210368      -305.0496 
  17   2.0000     -11.210261      -305.0467 
  18   2.0000     -11.209973      -305.0389 
  19   2.0000     -11.209262      -305.0195 
  20   2.0000     -11.209017      -305.0129 
  21   2.0000     -11.208315      -304.9938 
  22   2.0000     -11.207806      -304.9799 
  23   2.0000     -11.207684      -304.9766 
  24   2.0000     -11.207139      -304.9617 
  25   2.0000     -11.206792      -304.9523 
  26   2.0000     -11.206535      -304.9453 
  27   2.0000     -11.206513      -304.9447 
  28   2.0000     -11.205632      -304.9207 
  29   2.0000     -11.197546      -304.7007 
  30   2.0000      -1.119205       -30.4551 
  31   2.0000      -1.102461       -29.9995 
  32   2.0000      -1.097990       -29.8778 
  33   2.0000      -1.095035       -29.7974 
  34   2.0000      -1.093071       -29.7440 
  35   2.0000      -1.089132       -29.6368 
  36   2.0000      -0.967079       -26.3156 
  37   2.0000      -0.966754       -26.3067 
  38   2.0000      -0.966120       -26.2894 
  39   2.0000      -0.962391       -26.1880 
  40   2.0000      -0.961466       -26.1628 
  41   2.0000      -0.960679       -26.1414 
  42   2.0000      -0.953810       -25.9545 
  43   2.0000      -0.952827       -25.9278 
  44   2.0000      -0.950570       -25.8663 
  45   2.0000      -0.948399       -25.8072 
  46   2.0000      -0.947897       -25.7936 
  47   2.0000      -0.946484       -25.7551 
  48   2.0000      -0.783631       -21.3237 
  49   2.0000      -0.778958       -21.1965 
  50   2.0000      -0.777869       -21.1669 
  51   2.0000      -0.776092       -21.1185 
  52   2.0000      -0.775239       -21.0953 
  53   2.0000      -0.771238       -20.9865 
  54   2.0000      -0.769881       -20.9495 
  55   2.0000      -0.765778       -20.8379 
  56   2.0000      -0.764759       -20.8102 
  57   2.0000      -0.762537       -20.7497 
  58   2.0000      -0.760907       -20.7053 
  59   2.0000      -0.754065       -20.5191 
  60   2.0000      -0.660532       -17.9740 
  61   2.0000      -0.655474       -17.8364 
  62   2.0000      -0.651565       -17.7300 
  63   2.0000      -0.647383       -17.6162 
  64   2.0000      -0.647091       -17.6082 
  65   2.0000      -0.645651       -17.5691 
  66   2.0000      -0.639195       -17.3934 
  67   2.0000      -0.637328       -17.3426 
  68   2.0000      -0.636161       -17.3108 
  69   2.0000      -0.633970       -17.2512 
  70   2.0000      -0.625624       -17.0241 
  71   2.0000      -0.619689       -16.8626 
  72   2.0000      -0.579032       -15.7563 
  73   2.0000      -0.578013       -15.7285 
  74   2.0000      -0.575312       -15.6550 
  75   2.0000      -0.572978       -15.5915 
  76   2.0000      -0.572361       -15.5747 
  77   2.0000      -0.569949       -15.5091 
  78   2.0000      -0.569577       -15.4990 
  79   2.0000      -0.566221       -15.4077 
  80   2.0000      -0.565249       -15.3812 
  81   2.0000      -0.560961       -15.2645 
  82   2.0000      -0.558640       -15.2014 
  83   2.0000      -0.552591       -15.0368 
  84   2.0000      -0.494817       -13.4647 
  85   2.0000      -0.488188       -13.2843 
  86   2.0000      -0.486053       -13.2262 
  87   2.0000      -0.483522       -13.1573 
  88   2.0000      -0.480323       -13.0703 
  89   2.0000      -0.475556       -12.9405 
  90   2.0000      -0.474449       -12.9104 
  91   2.0000      -0.473874       -12.8948 
  92   2.0000      -0.472969       -12.8701 
  93   2.0000      -0.472557       -12.8589 
  94   2.0000      -0.471777       -12.8377 
  95   2.0000      -0.468516       -12.7490 
  96   2.0000      -0.467412       -12.7189 
  97   2.0000      -0.465711       -12.6727 
  98   2.0000      -0.465453       -12.6656 
  99   2.0000      -0.464212       -12.6319 
 100   2.0000      -0.463695       -12.6178 
 101   2.0000      -0.462317       -12.5803 
 102   2.0000      -0.458521       -12.4770 
 103   2.0000      -0.457826       -12.4581 
 104   2.0000      -0.456796       -12.4301 
 105   2.0000      -0.454024       -12.3546 
 106   2.0000      -0.451837       -12.2951 
 107   2.0000      -0.451408       -12.2834 
 108   2.0000      -0.450077       -12.2472 
 109   2.0000      -0.448893       -12.2150 
 110   2.0000      -0.447532       -12.1780 
 111   2.0000      -0.445420       -12.1205 
 112   2.0000      -0.441884       -12.0243 
 113   2.0000      -0.438919       -11.9436 
 114   2.0000      -0.436215       -11.8700 
 115   2.0000      -0.435421       -11.8484 
 116   2.0000      -0.435063       -11.8387 
 117   2.0000      -0.432283       -11.7630 
 118   2.0000      -0.429804       -11.6956 
 119   2.0000      -0.418785       -11.3957 
 120   0.0000       0.107553         2.9267 
 121   0.0000       0.120322         3.2741 
 122   0.0000       0.121670         3.3108 
 123   0.0000       0.126159         3.4330 
 124   0.0000       0.135623         3.6905 
 125   0.0000       0.143574         3.9069 
 126   0.0000       0.146507         3.9866 
 127   0.0000       0.148721         4.0469 
 128   0.0000       0.151908         4.1336 
 129   0.0000       0.154415         4.2018 
 130   0.0000       0.157900         4.2967 
 131   0.0000       0.163617         4.4523 
 132   0.0000       0.165985         4.5167 
 133   0.0000       0.170711         4.6453 
 134   0.0000       0.174077         4.7369 
 135   0.0000       0.174895         4.7591 
 136   0.0000       0.176809         4.8112 
 137   0.0000       0.179818         4.8931 
 138   0.0000       0.185051         5.0355 
 139   0.0000       0.186663         5.0794 
 140   0.0000       0.186903         5.0859 
 141   0.0000       0.187830         5.1111 
 142   0.0000       0.191996         5.2245 
 143   0.0000       0.193429         5.2635 
 144   0.0000       0.198709         5.4071 
 145   0.0000       0.199307         5.4234 
 146   0.0000       0.201478         5.4825 
 147   0.0000       0.203423         5.5354 
 148   0.0000       0.205349         5.5878 
 149   0.0000       0.206668         5.6237 
 150   0.0000       0.211463         5.7542 
 151   0.0000       0.212325         5.7777 
 152   0.0000       0.215648         5.8681 
 153   0.0000       0.216345         5.8871 
 154   0.0000       0.218467         5.9448 
 155   0.0000       0.223087         6.0705 
 156   0.0000       0.226527         6.1641 
 157   0.0000       0.227874         6.2008 
 158   0.0000       0.233160         6.3446 
 159   0.0000       0.236640         6.4393 
 160   0.0000       0.239905         6.5282 
 161   0.0000       0.242425         6.5967 
 162   0.0000       0.249864         6.7991 
 163   0.0000       0.254199         6.9171 
 164   0.0000       0.257960         7.0195 
 165   0.0000       0.259806         7.0697 
 166   0.0000       0.262034         7.1303 
 167   0.0000       0.263851         7.1798 
 168   0.0000       0.268545         7.3075 
 169   0.0000       0.272165         7.4060 
 170   0.0000       0.273960         7.4548 
 171   0.0000       0.274479         7.4689 
 172   0.0000       0.276395         7.5211 
 173   0.0000       0.277512         7.5515 
 174   0.0000       0.281681         7.6649 
 175   0.0000       0.283372         7.7109 
 176   0.0000       0.284554         7.7431 
 177   0.0000       0.287612         7.8263 
 178   0.0000       0.288478         7.8499 
 179   0.0000       0.291526         7.9328 
 180   0.0000       0.294474         8.0130 
 181   0.0000       0.295655         8.0452 
 182   0.0000       0.298296         8.1170 
 183   0.0000       0.299411         8.1474 
 184   0.0000       0.301157         8.1949 
 185   0.0000       0.302393         8.2285 
 186   0.0000       0.302706         8.2370 
 187   0.0000       0.305488         8.3127 
 188   0.0000       0.308568         8.3966 
 189   0.0000       0.310153         8.4397 
 190   0.0000       0.314680         8.5629 
 191   0.0000       0.319875         8.7042 
 192   0.0000       0.322942         8.7877 
 193   0.0000       0.324596         8.8327 
 194   0.0000       0.326119         8.8741 
 195   0.0000       0.327156         8.9024 
 196   0.0000       0.330379         8.9901 
 197   0.0000       0.332751         9.0546 
 198   0.0000       0.339022         9.2252 
 199   0.0000       0.339985         9.2515 
 200   0.0000       0.341580         9.2949 
 201   0.0000       0.347140         9.4462 
 202   0.0000       0.348231         9.4758 
 203   0.0000       0.351881         9.5752 
 204   0.0000       0.355045         9.6613 
 205   0.0000       0.357942         9.7401 
 206   0.0000       0.359316         9.7775 
 207   0.0000       0.361034         9.8242 
 208   0.0000       0.362162         9.8549 
 209   0.0000       0.363857         9.9011 
 210   0.0000       0.365724         9.9519 
 211   0.0000       0.365898         9.9566 
 212   0.0000       0.369612        10.0577 
 213   0.0000       0.371484        10.1086 
 214   0.0000       0.377453        10.2710 
 215   0.0000       0.382687        10.4134 
 216   0.0000       0.385508        10.4902 
 217   0.0000       0.390116        10.6156 
 218   0.0000       0.398363        10.8400 
 219   0.0000       0.398666        10.8483 
 220   0.0000       0.400753        10.9050 
 221   0.0000       0.402837        10.9618 
 222   0.0000       0.404232        10.9997 
 223   0.0000       0.408229        11.1085 
 224   0.0000       0.412868        11.2347 
 225   0.0000       0.414240        11.2720 
 226   0.0000       0.416194        11.3252 
 227   0.0000       0.418726        11.3941 
 228   0.0000       0.419716        11.4211 
 229   0.0000       0.427622        11.6362 
 230   0.0000       0.429410        11.6848 
 231   0.0000       0.436892        11.8884 
 232   0.0000       0.441918        12.0252 
 233   0.0000       0.446565        12.1517 
 234   0.0000       0.449030        12.2187 
 235   0.0000       0.458442        12.4749 
 236   0.0000       0.460669        12.5354 
 237   0.0000       0.462906        12.5963 
 238   0.0000       0.465789        12.6748 
 239   0.0000       0.478354        13.0167 
 240   0.0000       0.481098        13.0913 
 241   0.0000       0.482920        13.1409 
 242   0.0000       0.488448        13.2913 
 243   0.0000       0.490513        13.3476 
 244   0.0000       0.492397        13.3988 
 245   0.0000       0.501081        13.6351 
 246   0.0000       0.503877        13.7112 
 247   0.0000       0.505864        13.7653 
 248   0.0000       0.507850        13.8193 
 249   0.0000       0.512731        13.9521 
 250   0.0000       0.515918        14.0388 
 251   0.0000       0.517246        14.0750 
 252   0.0000       0.520714        14.1694 
 253   0.0000       0.522257        14.2113 
 254   0.0000       0.524912        14.2836 
 255   0.0000       0.527522        14.3546 
 256   0.0000       0.531394        14.4600 
 257   0.0000       0.531885        14.4733 
 258   0.0000       0.534028        14.5316 
 259   0.0000       0.536314        14.5939 
 260   0.0000       0.537385        14.6230 
 261   0.0000       0.539019        14.6674 
 262   0.0000       0.541804        14.7432 
 263   0.0000       0.545558        14.8454 
 264   0.0000       0.546733        14.8774 
 265   0.0000       0.550772        14.9873 
 266   0.0000       0.552368        15.0307 
 267   0.0000       0.557646        15.1743 
 268   0.0000       0.558477        15.1969 
 269   0.0000       0.561123        15.2689 
 270   0.0000       0.563381        15.3304 
 271   0.0000       0.566560        15.4169 
 272   0.0000       0.568322        15.4648 
 273   0.0000       0.570002        15.5105 
 274   0.0000       0.571473        15.5506 
 275   0.0000       0.573856        15.6154 
 276   0.0000       0.575511        15.6604 
 277   0.0000       0.577008        15.7012 
 278   0.0000       0.579986        15.7822 
 279   0.0000       0.580872        15.8063 
 280   0.0000       0.582101        15.8398 
 281   0.0000       0.582875        15.8608 
 282   0.0000       0.586316        15.9545 
 283   0.0000       0.586918        15.9708 
 284   0.0000       0.587540        15.9878 
 285   0.0000       0.591673        16.1003 
 286   0.0000       0.592679        16.1276 
 287   0.0000       0.593939        16.1619 
 288   0.0000       0.594923        16.1887 
 289   0.0000       0.598598        16.2887 
 290   0.0000       0.600782        16.3481 
 291   0.0000       0.604957        16.4617 
 292   0.0000       0.605759        16.4835 
 293   0.0000       0.607525        16.5316 
 294   0.0000       0.609539        16.5864 
 295   0.0000       0.612505        16.6671 
 296   0.0000       0.613524        16.6948 
 297   0.0000       0.615519        16.7491 
 298   0.0000       0.618077        16.8187 
 299   0.0000       0.619088        16.8462 
 300   0.0000       0.620997        16.8982 
 301   0.0000       0.621460        16.9108 
 302   0.0000       0.623064        16.9544 
 303   0.0000       0.625204        17.0127 
 304   0.0000       0.626350        17.0438 
 305   0.0000       0.630999        17.1704 
 306   0.0000       0.631943        17.1960 
 307   0.0000       0.632143        17.2015 
 308   0.0000       0.636147        17.3104 
 309   0.0000       0.638987        17.3877 
 310   0.0000       0.641650        17.4602 
 311   0.0000       0.644541        17.5389 
 312   0.0000       0.646756        17.5991 
 313   0.0000       0.647765        17.6266 
 314   0.0000       0.651619        17.7315 
 315   0.0000       0.653311        17.7775 
 316   0.0000       0.655852        17.8466 
 317   0.0000       0.657809        17.8999 
 318   0.0000       0.658879        17.9290 
 319   0.0000       0.662489        18.0272 
 320   0.0000       0.664521        18.0825 
 321   0.0000       0.670602        18.2480 
 322   0.0000       0.673195        18.3186 
 323   0.0000       0.675356        18.3774 
 324   0.0000       0.679196        18.4819 
 325   0.0000       0.681718        18.5505 
 326   0.0000       0.682461        18.5707 
 327   0.0000       0.684086        18.6149 
 328   0.0000       0.686427        18.6786 
 329   0.0000       0.691348        18.8125 
 330   0.0000       0.692559        18.8455 
 331   0.0000       0.698295        19.0016 
 332   0.0000       0.699647        19.0384 
 333   0.0000       0.703584        19.1455 
 334   0.0000       0.706590        19.2273 
 335   0.0000       0.707772        19.2594 
 336   0.0000       0.713395        19.4125 
 337   0.0000       0.716793        19.5049 
 338   0.0000       0.718789        19.5592 
 339   0.0000       0.719582        19.5808 
 340   0.0000       0.724548        19.7160 
 341   0.0000       0.725978        19.7549 
 342   0.0000       0.728891        19.8341 
 343   0.0000       0.731316        19.9001 
 344   0.0000       0.735152        20.0045 
 345   0.0000       0.737225        20.0609 
 346   0.0000       0.738542        20.0967 
 347   0.0000       0.742720        20.2105 
 348   0.0000       0.744392        20.2559 
 349   0.0000       0.751588        20.4518 
 350   0.0000       0.753940        20.5157 
 351   0.0000       0.757525        20.6133 
 352   0.0000       0.763257        20.7693 
 353   0.0000       0.773618        21.0512 
 354   0.0000       0.776535        21.1306 
 355   0.0000       0.779249        21.2044 
 356   0.0000       0.786969        21.4145 
 357   0.0000       0.789142        21.4736 
 358   0.0000       0.794208        21.6115 
 359   0.0000       0.799116        21.7451 
 360   0.0000       0.806873        21.9561 
 361   0.0000       0.810455        22.0536 
 362   0.0000       0.814661        22.1680 
 363   0.0000       0.820857        22.3367 
 364   0.0000       0.824529        22.4366 
 365   0.0000       0.827928        22.5291 
 366   0.0000       0.834834        22.7170 
 367   0.0000       0.837423        22.7874 
 368   0.0000       0.840449        22.8698 
 369   0.0000       0.842200        22.9174 
 370   0.0000       0.845014        22.9940 
 371   0.0000       0.849467        23.1152 
 372   0.0000       0.855922        23.2908 
 373   0.0000       0.859328        23.3835 
 374   0.0000       0.860534        23.4163 
 375   0.0000       0.867367        23.6023 
 376   0.0000       0.870368        23.6839 
 377   0.0000       0.870854        23.6971 
 378   0.0000       0.878591        23.9077 
 379   0.0000       0.889818        24.2132 
 380   0.0000       0.893069        24.3016 
 381   0.0000       0.901814        24.5396 
 382   0.0000       0.904677        24.6175 
 383   0.0000       0.906282        24.6612 
 384   0.0000       0.910447        24.7745 
 385   0.0000       0.923253        25.1230 
 386   0.0000       0.930994        25.3336 
 387   0.0000       0.933313        25.3967 
 388   0.0000       0.942480        25.6462 
 389   0.0000       0.948542        25.8111 
 390   0.0000       0.951678        25.8965 
 391   0.0000       0.959176        26.1005 
 392   0.0000       0.974451        26.5162 
 393   0.0000       0.989431        26.9238 
 394   0.0000       0.991873        26.9902 
 395   0.0000       1.014457        27.6048 
 396   0.0000       1.028299        27.9814 
 397   0.0000       1.036724        28.2107 
 398   0.0000       1.042334        28.3633 
 399   0.0000       1.048266        28.5248 
 400   0.0000       1.049970        28.5711 
 401   0.0000       1.052487        28.6396 
 402   0.0000       1.054876        28.7046 
 403   0.0000       1.056362        28.7451 
 404   0.0000       1.060121        28.8473 
 405   0.0000       1.067799        29.0563 
 406   0.0000       1.070240        29.1227 
 407   0.0000       1.073576        29.2135 
 408   0.0000       1.077137        29.3104 
 409   0.0000       1.080977        29.4149 
 410   0.0000       1.090059        29.6620 
 411   0.0000       1.099164        29.9098 
 412   0.0000       1.108586        30.1662 
 413   0.0000       1.109641        30.1949 
 414   0.0000       1.113612        30.3029 
 415   0.0000       1.116107        30.3708 
 416   0.0000       1.116854        30.3911 
 417   0.0000       1.118848        30.4454 
 418   0.0000       1.120829        30.4993 
 419   0.0000       1.125602        30.6292 
 420   0.0000       1.128057        30.6960 
 421   0.0000       1.132626        30.8203 
 422   0.0000       1.133729        30.8503 
 423   0.0000       1.145242        31.1636 
 424   0.0000       1.148846        31.2617 
 425   0.0000       1.152395        31.3583 
 426   0.0000       1.156913        31.4812 
 427   0.0000       1.161740        31.6125 
 428   0.0000       1.166010        31.7288 
 429   0.0000       1.167801        31.7775 
 430   0.0000       1.173058        31.9205 
 431   0.0000       1.173748        31.9393 
 432   0.0000       1.175230        31.9796 
 433   0.0000       1.176989        32.0275 
 434   0.0000       1.182730        32.1837 
 435   0.0000       1.184187        32.2234 
 436   0.0000       1.188112        32.3302 
 437   0.0000       1.189416        32.3656 
 438   0.0000       1.189742        32.3745 
 439   0.0000       1.195174        32.5223 
 440   0.0000       1.197959        32.5981 
 441   0.0000       1.204095        32.7651 
 442   0.0000       1.208473        32.8842 
 443   0.0000       1.210735        32.9458 
 444   0.0000       1.216314        33.0976 
 445   0.0000       1.217321        33.1250 
 446   0.0000       1.222576        33.2680 
 447   0.0000       1.227128        33.3919 
 448   0.0000       1.234928        33.6041 
 449   0.0000       1.238085        33.6900 
 450   0.0000       1.242365        33.8065 
 451   0.0000       1.244295        33.8590 
 452   0.0000       1.245570        33.8937 
 453   0.0000       1.250542        34.0290 
 454   0.0000       1.256467        34.1902 
 455   0.0000       1.259671        34.2774 
 456   0.0000       1.263113        34.3711 
 457   0.0000       1.269873        34.5550 
 458   0.0000       1.272065        34.6147 
 459   0.0000       1.276587        34.7377 
 460   0.0000       1.278977        34.8027 
 461   0.0000       1.284000        34.9394 
 462   0.0000       1.290547        35.1176 
 463   0.0000       1.294152        35.2157 
 464   0.0000       1.300853        35.3980 
 465   0.0000       1.302030        35.4300 
 466   0.0000       1.304297        35.4917 
 467   0.0000       1.305547        35.5257 
 468   0.0000       1.309246        35.6264 
 469   0.0000       1.312352        35.7109 
 470   0.0000       1.317272        35.8448 
 471   0.0000       1.319193        35.8971 
 472   0.0000       1.322734        35.9934 
 473   0.0000       1.325826        36.0776 
 474   0.0000       1.328680        36.1552 
 475   0.0000       1.333687        36.2915 
 476   0.0000       1.335141        36.3310 
 477   0.0000       1.335532        36.3417 
 478   0.0000       1.340604        36.4797 
 479   0.0000       1.343896        36.5693 
 480   0.0000       1.348549        36.6959 
 481   0.0000       1.349646        36.7257 
 482   0.0000       1.352877        36.8137 
 483   0.0000       1.355935        36.8969 
 484   0.0000       1.363146        37.0931 
 485   0.0000       1.367172        37.2027 
 486   0.0000       1.369497        37.2659 
 487   0.0000       1.379232        37.5308 
 488   0.0000       1.384088        37.6629 
 489   0.0000       1.386719        37.7345 
 490   0.0000       1.388110        37.7724 
 491   0.0000       1.392183        37.8832 
 492   0.0000       1.393315        37.9140 
 493   0.0000       1.397001        38.0143 
 494   0.0000       1.400514        38.1099 
 495   0.0000       1.404020        38.2053 
 496   0.0000       1.405468        38.2447 
 497   0.0000       1.406211        38.2650 
 498   0.0000       1.411307        38.4036 
 499   0.0000       1.415262        38.5112 
 500   0.0000       1.417908        38.5832 
 501   0.0000       1.418807        38.6077 
 502   0.0000       1.423262        38.7289 
 503   0.0000       1.423967        38.7481 
 504   0.0000       1.424255        38.7559 
 505   0.0000       1.429945        38.9108 
 506   0.0000       1.431905        38.9641 
 507   0.0000       1.436362        39.0854 
 508   0.0000       1.438935        39.1554 
 509   0.0000       1.441947        39.2374 
 510   0.0000       1.447456        39.3873 
 511   0.0000       1.452506        39.5247 
 512   0.0000       1.455962        39.6187 
 513   0.0000       1.466192        39.8971 
 514   0.0000       1.471783        40.0493 
 515   0.0000       1.477521        40.2054 
 516   0.0000       1.483095        40.3571 
 517   0.0000       1.489722        40.5374 
 518   0.0000       1.502123        40.8748 
 519   0.0000       1.523685        41.4616 
 520   0.0000       1.530989        41.6603 
 521   0.0000       1.539730        41.8982 
 522   0.0000       1.551660        42.2228 
 523   0.0000       1.557807        42.3901 
 524   0.0000       1.559422        42.4340 
 525   0.0000       1.561795        42.4986 
 526   0.0000       1.565679        42.6043 
 527   0.0000       1.571665        42.7672 
 528   0.0000       1.582307        43.0567 
 529   0.0000       1.583091        43.0781 
 530   0.0000       1.594156        43.3792 
 531   0.0000       1.621335        44.1188 
 532   0.0000       1.639807        44.6214 
 533   0.0000       1.651195        44.9313 
 534   0.0000       1.651475        44.9389 
 535   0.0000       1.666246        45.3409 
 536   0.0000       1.669804        45.4377 
 537   0.0000       1.670969        45.4694 
 538   0.0000       1.677636        45.6508 
 539   0.0000       1.688538        45.9475 
 540   0.0000       1.727153        46.9982 
 541   0.0000       1.731171        47.1076 
 542   0.0000       1.739857        47.3439 
 543   0.0000       1.741892        47.3993 
 544   0.0000       1.753804        47.7234 
 545   0.0000       1.779404        48.4201 
 546   0.0000       1.784953        48.5710 
 547   0.0000       1.787537        48.6413 
 548   0.0000       1.793504        48.8037 
 549   0.0000       1.802139        49.0387 
 550   0.0000       1.804885        49.1134 
 551   0.0000       1.807973        49.1974 
 552   0.0000       1.810429        49.2643 
 553   0.0000       1.812101        49.3098 
 554   0.0000       1.816087        49.4182 
 555   0.0000       1.817047        49.4443 
 556   0.0000       1.819578        49.5132 
 557   0.0000       1.822350        49.5887 
 558   0.0000       1.825405        49.6718 
 559   0.0000       1.829736        49.7896 
 560   0.0000       1.831879        49.8480 
 561   0.0000       1.836073        49.9621 
 562   0.0000       1.839465        50.0544 
 563   0.0000       1.843319        50.1593 
 564   0.0000       1.848820        50.3089 
 565   0.0000       1.858468        50.5715 
 566   0.0000       1.862913        50.6924 
 567   0.0000       1.870641        50.9027 
 568   0.0000       1.879892        51.1545 
 569   0.0000       1.895485        51.5788 
 570   0.0000       1.901733        51.7488 
 571   0.0000       1.902572        51.7716 
 572   0.0000       1.904178        51.8153 
 573   0.0000       1.906000        51.8649 
 574   0.0000       1.908571        51.9349 
 575   0.0000       1.911356        52.0106 
 576   0.0000       1.916828        52.1595 
 577   0.0000       1.917557        52.1794 
 578   0.0000       1.919206        52.2242 
 579   0.0000       1.923101        52.3302 
 580   0.0000       1.925425        52.3935 
 581   0.0000       1.926728        52.4289 
 582   0.0000       1.927703        52.4555 
 583   0.0000       1.932982        52.5991 
 584   0.0000       1.933690        52.6184 
 585   0.0000       1.937341        52.7177 
 586   0.0000       1.940527        52.8044 
 587   0.0000       1.942776        52.8656 
 588   0.0000       1.943481        52.8848 
 589   0.0000       1.946513        52.9673 
 590   0.0000       1.950801        53.0840 
 591   0.0000       1.954417        53.1824 
 592   0.0000       1.956481        53.2386 
 593   0.0000       1.959294        53.3151 
 594   0.0000       1.964417        53.4545 
 595   0.0000       1.965634        53.4876 
 596   0.0000       1.971286        53.6414 
 597   0.0000       1.976952        53.7956 
 598   0.0000       1.985677        54.0330 
 599   0.0000       1.992097        54.2077 
 600   0.0000       1.995999        54.3139 
 601   0.0000       2.004389        54.5422 
 602   0.0000       2.005789        54.5803 
 603   0.0000       2.007320        54.6219 
 604   0.0000       2.009466        54.6804 
 605   0.0000       2.015600        54.8473 
 606   0.0000       2.017879        54.9093 
 607   0.0000       2.024653        55.0936 
 608   0.0000       2.027796        55.1791 
 609   0.0000       2.034763        55.3687 
 610   0.0000       2.040009        55.5115 
 611   0.0000       2.041106        55.5413 
 612   0.0000       2.054694        55.9111 
 613   0.0000       2.056595        55.9628 
 614   0.0000       2.059774        56.0493 
 615   0.0000       2.065242        56.1981 
 616   0.0000       2.065612        56.2082 
 617   0.0000       2.066832        56.2413 
 618   0.0000       2.070005        56.3277 
 619   0.0000       2.072034        56.3829 
 620   0.0000       2.072636        56.3993 
 621   0.0000       2.082307        56.6625 
 622   0.0000       2.087048        56.7915 
 623   0.0000       2.088468        56.8301 
 624   0.0000       2.094124        56.9840 
 625   0.0000       2.095251        57.0147 
 626   0.0000       2.096700        57.0541 
 627   0.0000       2.100723        57.1636 
 628   0.0000       2.102664        57.2164 
 629   0.0000       2.104164        57.2572 
 630   0.0000       2.107227        57.3406 
 631   0.0000       2.109562        57.4041 
 632   0.0000       2.110978        57.4426 
 633   0.0000       2.113880        57.5216 
 634   0.0000       2.120252        57.6950 
 635   0.0000       2.122475        57.7555 
 636   0.0000       2.124791        57.8185 
 637   0.0000       2.126331        57.8604 
 638   0.0000       2.131783        58.0088 
 639   0.0000       2.134614        58.0858 
 640   0.0000       2.140869        58.2560 
 641   0.0000       2.143574        58.3296 
 642   0.0000       2.146439        58.4076 
 643   0.0000       2.154383        58.6238 
 644   0.0000       2.157298        58.7031 
 645   0.0000       2.161141        58.8076 
 646   0.0000       2.162439        58.8430 
 647   0.0000       2.163886        58.8823 
 648   0.0000       2.169932        59.0469 
 649   0.0000       2.181261        59.3551 
 650   0.0000       2.184225        59.4358 
 651   0.0000       2.187036        59.5123 
 652   0.0000       2.189977        59.5923 
 653   0.0000       2.198269        59.8180 
 654   0.0000       2.200481        59.8781 
 655   0.0000       2.205663        60.0192 
 656   0.0000       2.209102        60.1127 
 657   0.0000       2.212560        60.2068 
 658   0.0000       2.218385        60.3653 
 659   0.0000       2.220732        60.4292 
 660   0.0000       2.226421        60.5840 
 661   0.0000       2.231004        60.7087 
 662   0.0000       2.237081        60.8741 
 663   0.0000       2.238865        60.9226 
 664   0.0000       2.241767        61.0016 
 665   0.0000       2.243675        61.0535 
 666   0.0000       2.246487        61.1300 
 667   0.0000       2.249787        61.2198 
 668   0.0000       2.251289        61.2607 
 669   0.0000       2.252876        61.3039 
 670   0.0000       2.254235        61.3408 
 671   0.0000       2.257675        61.4345 
 672   0.0000       2.259757        61.4911 
 673   0.0000       2.262890        61.5764 
 674   0.0000       2.264114        61.6097 
 675   0.0000       2.268009        61.7157 
 676   0.0000       2.269877        61.7665 
 677   0.0000       2.272491        61.8376 
 678   0.0000       2.275765        61.9267 
 679   0.0000       2.278416        61.9988 
 680   0.0000       2.279507        62.0285 
 681   0.0000       2.281921        62.0942 
 682   0.0000       2.283397        62.1344 
 683   0.0000       2.285931        62.2033 
 684   0.0000       2.287839        62.2553 
 685   0.0000       2.296221        62.4834 
 686   0.0000       2.301777        62.6345 
 687   0.0000       2.304662        62.7130 
 688   0.0000       2.308369        62.8139 
 689   0.0000       2.311923        62.9106 
 690   0.0000       2.321544        63.1724 
 691   0.0000       2.323748        63.2324 
 692   0.0000       2.328502        63.3618 
 693   0.0000       2.332483        63.4701 
 694   0.0000       2.337254        63.5999 
 695   0.0000       2.341794        63.7234 
 696   0.0000       2.346895        63.8623 
 697   0.0000       2.354836        64.0784 
 698   0.0000       2.363799        64.3222 
 699   0.0000       2.382536        64.8321 
 700   0.0000       2.399474        65.2930 
 701   0.0000       2.411781        65.6279 
 702   0.0000       2.430579        66.1394 
 703   0.0000       2.439078        66.3707 
 704   0.0000       2.439997        66.3957 
 705   0.0000       2.444628        66.5217 
 706   0.0000       2.450225        66.6740 
 707   0.0000       2.451461        66.7077 
 708   0.0000       2.460089        66.9424 
 709   0.0000       2.473664        67.3118 
 710   0.0000       2.476759        67.3961 
 711   0.0000       2.484495        67.6065 
 712   0.0000       2.487859        67.6981 
 713   0.0000       2.492677        67.8292 
 714   0.0000       2.516597        68.4801 
 715   0.0000       2.529932        68.8429 
 716   0.0000       2.538791        69.0840 
 717   0.0000       2.540203        69.1224 
 718   0.0000       2.544273        69.2332 
 719   0.0000       2.545584        69.2689 
 720   0.0000       2.547767        69.3283 
 721   0.0000       2.549086        69.3642 
 722   0.0000       2.560917        69.6861 
 723   0.0000       2.568976        69.9054 
 724   0.0000       2.572527        70.0020 
 725   0.0000       2.577127        70.1272 
 726   0.0000       2.579145        70.1821 
 727   0.0000       2.580277        70.2129 
 728   0.0000       2.582938        70.2853 
 729   0.0000       2.586931        70.3940 
 730   0.0000       2.591195        70.5100 
 731   0.0000       2.596430        70.6524 
 732   0.0000       2.599958        70.7485 
 733   0.0000       2.606118        70.9161 
 734   0.0000       2.611813        71.0711 
 735   0.0000       2.617061        71.2139 
 736   0.0000       2.626843        71.4800 
 737   0.0000       2.628252        71.5184 
 738   0.0000       2.631616        71.6099 
 739   0.0000       2.639752        71.8313 
 740   0.0000       2.645365        71.9840 
 741   0.0000       2.650123        72.1135 
 742   0.0000       2.661596        72.4257 
 743   0.0000       2.666024        72.5462 
 744   0.0000       2.670438        72.6663 
 745   0.0000       2.673008        72.7362 
 746   0.0000       2.683308        73.0165 
 747   0.0000       2.684658        73.0533 
 748   0.0000       2.688365        73.1541 
 749   0.0000       2.690042        73.1998 
 750   0.0000       2.691819        73.2481 
 751   0.0000       2.695871        73.3584 
 752   0.0000       2.702752        73.5456 
 753   0.0000       2.714077        73.8538 
 754   0.0000       2.717545        73.9482 
 755   0.0000       2.722165        74.0739 
 756   0.0000       2.726532        74.1927 
 757   0.0000       2.728535        74.2472 
 758   0.0000       2.745694        74.7141 
 759   0.0000       2.749109        74.8071 
 760   0.0000       2.751274        74.8660 
 761   0.0000       2.752045        74.8869 
 762   0.0000       2.753973        74.9394 
 763   0.0000       2.756840        75.0174 
 764   0.0000       2.757472        75.0346 
 765   0.0000       2.761074        75.1327 
 766   0.0000       2.765392        75.2501 
 767   0.0000       2.769896        75.3727 
 768   0.0000       2.771342        75.4120 
 769   0.0000       2.777529        75.5804 
 770   0.0000       2.781684        75.6935 
 771   0.0000       2.785965        75.8100 
 772   0.0000       2.789133        75.8962 
 773   0.0000       2.793062        76.0031 
 774   0.0000       2.796210        76.0887 
 775   0.0000       2.800721        76.2115 
 776   0.0000       2.804726        76.3205 
 777   0.0000       2.810895        76.4883 
 778   0.0000       2.818714        76.7011 
 779   0.0000       2.825595        76.8884 
 780   0.0000       2.829379        76.9913 
 781   0.0000       2.831389        77.0460 
 782   0.0000       2.837279        77.2063 
 783   0.0000       2.838731        77.2458 
 784   0.0000       2.842292        77.3427 
 785   0.0000       2.843458        77.3744 
 786   0.0000       2.846504        77.4573 
 787   0.0000       2.847856        77.4941 
 788   0.0000       2.850721        77.5721 
 789   0.0000       2.855350        77.6980 
 790   0.0000       2.857913        77.7678 
 791   0.0000       2.862281        77.8866 
 792   0.0000       2.865290        77.9685 
 793   0.0000       2.866476        78.0008 
 794   0.0000       2.867319        78.0237 
 795   0.0000       2.870769        78.1176 
 796   0.0000       2.874072        78.2075 
 797   0.0000       2.885677        78.5233 
 798   0.0000       2.890232        78.6472 
 799   0.0000       2.890603        78.6573 
 800   0.0000       2.893633        78.7398 
 801   0.0000       2.898486        78.8718 
 802   0.0000       2.901845        78.9632 
 803   0.0000       2.902920        78.9925 
 804   0.0000       2.905683        79.0677 
 805   0.0000       2.912782        79.2608 
 806   0.0000       2.916652        79.3661 
 807   0.0000       2.917886        79.3997 
 808   0.0000       2.919374        79.4402 
 809   0.0000       2.923508        79.5527 
 810   0.0000       2.926431        79.6322 
 811   0.0000       2.931521        79.7708 
 812   0.0000       2.933343        79.8203 
 813   0.0000       2.935470        79.8782 
 814   0.0000       2.940221        80.0075 
 815   0.0000       2.943433        80.0949 
 816   0.0000       2.946309        80.1731 
 817   0.0000       2.951545        80.3156 
 818   0.0000       2.956934        80.4623 
 819   0.0000       2.959201        80.5240 
 820   0.0000       2.966669        80.7272 
 821   0.0000       2.970043        80.8190 
 822   0.0000       2.974513        80.9406 
 823   0.0000       2.986680        81.2717 
 824   0.0000       2.987905        81.3050 
 825   0.0000       2.999230        81.6132 
 826   0.0000       3.005028        81.7710 
 827   0.0000       3.009191        81.8843 
 828   0.0000       3.012022        81.9613 
 829   0.0000       3.013568        82.0034 
 830   0.0000       3.018351        82.1335 
 831   0.0000       3.026030        82.3425 
 832   0.0000       3.029479        82.4363 
 833   0.0000       3.036328        82.6227 
 834   0.0000       3.041014        82.7502 
 835   0.0000       3.042901        82.8016 
 836   0.0000       3.048791        82.9618 
 837   0.0000       3.053237        83.0828 
 838   0.0000       3.058556        83.2276 
 839   0.0000       3.058888        83.2366 
 840   0.0000       3.064203        83.3812 
 841   0.0000       3.073402        83.6315 
 842   0.0000       3.078691        83.7754 
 843   0.0000       3.083271        83.9001 
 844   0.0000       3.086252        83.9812 
 845   0.0000       3.087404        84.0125 
 846   0.0000       3.091138        84.1141 
 847   0.0000       3.094086        84.1944 
 848   0.0000       3.096240        84.2530 
 849   0.0000       3.108793        84.5946 
 850   0.0000       3.116273        84.7981 
 851   0.0000       3.119672        84.8906 
 852   0.0000       3.124605        85.0248 
 853   0.0000       3.129702        85.1635 
 854   0.0000       3.132543        85.2408 
 855   0.0000       3.138351        85.3989 
 856   0.0000       3.143047        85.5267 
 857   0.0000       3.146207        85.6126 
 858   0.0000       3.149934        85.7141 
 859   0.0000       3.152340        85.7795 
 860   0.0000       3.156034        85.8800 
 861   0.0000       3.158078        85.9357 
 862   0.0000       3.162414        86.0537 
 863   0.0000       3.171078        86.2894 
 864   0.0000       3.175447        86.4083 
 865   0.0000       3.177498        86.4641 
 866   0.0000       3.178985        86.5046 
 867   0.0000       3.191721        86.8511 
 868   0.0000       3.197878        87.0187 
 869   0.0000       3.205213        87.2183 
 870   0.0000       3.207671        87.2852 
 871   0.0000       3.215862        87.5081 
 872   0.0000       3.226454        87.7963 
 873   0.0000       3.234594        88.0178 
 874   0.0000       3.238212        88.1162 
 875   0.0000       3.239632        88.1549 
 876   0.0000       3.241554        88.2072 
 877   0.0000       3.246117        88.3313 
 878   0.0000       3.250797        88.4587 
 879   0.0000       3.255166        88.5776 
 880   0.0000       3.257168        88.6321 
 881   0.0000       3.261934        88.7617 
 882   0.0000       3.266625        88.8894 
 883   0.0000       3.290508        89.5393 
 884   0.0000       3.292729        89.5997 
 885   0.0000       3.297618        89.7327 
 886   0.0000       3.299762        89.7911 
 887   0.0000       3.301137        89.8285 
 888   0.0000       3.306076        89.9629 
 889   0.0000       3.307912        90.0129 
 890   0.0000       3.313680        90.1698 
 891   0.0000       3.314432        90.1903 
 892   0.0000       3.315707        90.2250 
 893   0.0000       3.318874        90.3111 
 894   0.0000       3.324268        90.4579 
 895   0.0000       3.331370        90.6512 
 896   0.0000       3.333922        90.7206 
 897   0.0000       3.335205        90.7555 
 898   0.0000       3.335767        90.7708 
 899   0.0000       3.337351        90.8139 
 900   0.0000       3.339397        90.8696 
 901   0.0000       3.340595        90.9022 
 902   0.0000       3.345416        91.0334 
 903   0.0000       3.349493        91.1443 
 904   0.0000       3.350866        91.1817 
 905   0.0000       3.356806        91.3433 
 906   0.0000       3.363742        91.5321 
 907   0.0000       3.365833        91.5890 
 908   0.0000       3.371125        91.7330 
 909   0.0000       3.371957        91.7556 
 910   0.0000       3.373340        91.7933 
 911   0.0000       3.378956        91.9461 
 912   0.0000       3.380823        91.9969 
 913   0.0000       3.382747        92.0492 
 914   0.0000       3.390012        92.2469 
 915   0.0000       3.391718        92.2933 
 916   0.0000       3.392187        92.3061 
 917   0.0000       3.394959        92.3815 
 918   0.0000       3.397333        92.4461 
 919   0.0000       3.399802        92.5133 
 920   0.0000       3.400997        92.5458 
 921   0.0000       3.402108        92.5761 
 922   0.0000       3.412106        92.8481 
 923   0.0000       3.417601        92.9977 
 924   0.0000       3.418998        93.0357 
 925   0.0000       3.420020        93.0635 
 926   0.0000       3.425638        93.2164 
 927   0.0000       3.426208        93.2319 
 928   0.0000       3.427828        93.2759 
 929   0.0000       3.432070        93.3914 
 930   0.0000       3.434340        93.4532 
 931   0.0000       3.434567        93.4593 
 932   0.0000       3.439088        93.5823 
 933   0.0000       3.446130        93.7740 
 934   0.0000       3.450551        93.8943 
 935   0.0000       3.454351        93.9977 
 936   0.0000       3.455317        94.0240 
 937   0.0000       3.461097        94.1812 
 938   0.0000       3.463237        94.2395 
 939   0.0000       3.477804        94.6359 
 940   0.0000       3.484254        94.8114 
 941   0.0000       3.485209        94.8374 
 942   0.0000       3.491334        95.0040 
 943   0.0000       3.500474        95.2527 
 944   0.0000       3.505558        95.3911 
 945   0.0000       3.511376        95.5494 
 946   0.0000       3.525163        95.9245 
 947   0.0000       3.526829        95.9699 
 948   0.0000       3.528795        96.0234 
 949   0.0000       3.536774        96.2405 
 950   0.0000       3.540161        96.3327 
 951   0.0000       3.543224        96.4160 
 952   0.0000       3.547346        96.5282 
 953   0.0000       3.551895        96.6520 
 954   0.0000       3.557095        96.7935 
 955   0.0000       3.563524        96.9684 
 956   0.0000       3.564147        96.9854 
 957   0.0000       3.571030        97.1727 
 958   0.0000       3.572941        97.2247 
 959   0.0000       3.582388        97.4817 
 960   0.0000       3.583751        97.5188 
 961   0.0000       3.586131        97.5836 
 962   0.0000       3.587721        97.6268 
 963   0.0000       3.593516        97.7845 
 964   0.0000       3.595897        97.8493 
 965   0.0000       3.596109        97.8551 
 966   0.0000       3.597141        97.8832 
 967   0.0000       3.599877        97.9576 
 968   0.0000       3.603265        98.0498 
 969   0.0000       3.606813        98.1464 
 970   0.0000       3.610509        98.2469 
 971   0.0000       3.615404        98.3801 
 972   0.0000       3.616401        98.4073 
 973   0.0000       3.620903        98.5298 
 974   0.0000       3.623052        98.5882 
 975   0.0000       3.624357        98.6238 
 976   0.0000       3.626390        98.6791 
 977   0.0000       3.630667        98.7955 
 978   0.0000       3.635560        98.9286 
 979   0.0000       3.639750        99.0426 
 980   0.0000       3.641415        99.0879 
 981   0.0000       3.646251        99.2195 
 982   0.0000       3.648171        99.2718 
 983   0.0000       3.651092        99.3513 
 984   0.0000       3.651483        99.3619 
 985   0.0000       3.654267        99.4377 
 986   0.0000       3.657025        99.5127 
 987   0.0000       3.664107        99.7054 
 988   0.0000       3.665577        99.7454 
 989   0.0000       3.669238        99.8450 
 990   0.0000       3.670448        99.8780 
 991   0.0000       3.673343        99.9567 
 992   0.0000       3.674501        99.9883 
 993   0.0000       3.678489       100.0968 
 994   0.0000       3.684931       100.2721 
 995   0.0000       3.689680       100.4013 
 996   0.0000       3.692452       100.4767 
 997   0.0000       3.698661       100.6457 
 998   0.0000       3.699708       100.6742 
 999   0.0000       3.706875       100.8692 
 1000   0.0000       3.713582       101.0517 
 1001   0.0000       3.723236       101.3144 
 1002   0.0000       3.730976       101.5250 
 1003   0.0000       3.732145       101.5568 
 1004   0.0000       3.737541       101.7037 
 1005   0.0000       3.741979       101.8244 
 1006   0.0000       3.743315       101.8608 
 1007   0.0000       3.744455       101.8918 
 1008   0.0000       3.747275       101.9685 
 1009   0.0000       3.758361       102.2702 
 1010   0.0000       3.763302       102.4047 
 1011   0.0000       3.768669       102.5507 
 1012   0.0000       3.771893       102.6384 
 1013   0.0000       3.774573       102.7114 
 1014   0.0000       3.776365       102.7601 
 1015   0.0000       3.776967       102.7765 
 1016   0.0000       3.786245       103.0290 
 1017   0.0000       3.788638       103.0941 
 1018   0.0000       3.789780       103.1252 
 1019   0.0000       3.796219       103.3004 
 1020   0.0000       3.797805       103.3435 
 1021   0.0000       3.800293       103.4112 
 1022   0.0000       3.802645       103.4752 
 1023   0.0000       3.806719       103.5861 
 1024   0.0000       3.814481       103.7973 
 1025   0.0000       3.823228       104.0353 
 1026   0.0000       3.825715       104.1030 
 1027   0.0000       3.828753       104.1857 
 1028   0.0000       3.831702       104.2659 
 1029   0.0000       3.837229       104.4163 
 1030   0.0000       3.842471       104.5590 
 1031   0.0000       3.849258       104.7436 
 1032   0.0000       3.852503       104.8319 
 1033   0.0000       3.855841       104.9228 
 1034   0.0000       3.857237       104.9608 
 1035   0.0000       3.859832       105.0314 
 1036   0.0000       3.862018       105.0909 
 1037   0.0000       3.869201       105.2863 
 1038   0.0000       3.872348       105.3719 
 1039   0.0000       3.878134       105.5294 
 1040   0.0000       3.883501       105.6754 
 1041   0.0000       3.887392       105.7813 
 1042   0.0000       3.898549       106.0849 
 1043   0.0000       3.903031       106.2069 
 1044   0.0000       3.915418       106.5439 
 1045   0.0000       3.916383       106.5702 
 1046   0.0000       3.927295       106.8671 
 1047   0.0000       3.928189       106.8915 
 1048   0.0000       3.935158       107.0811 
 1049   0.0000       3.945596       107.3651 
 1050   0.0000       3.960760       107.7778 
 1051   0.0000       3.967489       107.9609 
 1052   0.0000       3.986556       108.4797 
 1053   0.0000       3.988741       108.5392 
 1054   0.0000       3.991032       108.6015 
 1055   0.0000       3.992495       108.6413 
 1056   0.0000       3.996847       108.7597 
 1057   0.0000       4.004250       108.9612 
 1058   0.0000       4.013251       109.2061 
 1059   0.0000       4.013586       109.2152 
 1060   0.0000       4.019499       109.3761 
 1061   0.0000       4.036260       109.8322 
 1062   0.0000       4.043772       110.0366 
 1063   0.0000       4.044582       110.0587 
 1064   0.0000       4.055424       110.3537 
 1065   0.0000       4.061583       110.5213 
 1066   0.0000       4.062282       110.5403 
 1067   0.0000       4.069521       110.7373 
 1068   0.0000       4.070324       110.7592 
 1069   0.0000       4.075445       110.8985 
 1070   0.0000       4.086949       111.2115 
 1071   0.0000       4.094282       111.4111 
 1072   0.0000       4.097353       111.4946 
 1073   0.0000       4.133020       112.4652 
 1074   0.0000       4.141397       112.6931 
 1075   0.0000       4.144610       112.7806 
 1076   0.0000       4.154082       113.0383 
 1077   0.0000       4.157006       113.1179 
 1078   0.0000       4.160913       113.2242 
 1079   0.0000       4.163268       113.2883 
 1080   0.0000       4.170267       113.4787 
 1081   0.0000       4.170886       113.4956 
 1082   0.0000       4.174422       113.5918 
 1083   0.0000       4.177078       113.6641 
 1084   0.0000       4.178349       113.6987 
 1085   0.0000       4.179676       113.7348 
 1086   0.0000       4.181077       113.7729 
 1087   0.0000       4.188372       113.9714 
 1088   0.0000       4.189851       114.0116 
 1089   0.0000       4.193626       114.1144 
 1090   0.0000       4.198607       114.2499 
 1091   0.0000       4.202021       114.3428 
 1092   0.0000       4.204544       114.4115 
 1093   0.0000       4.207820       114.5006 
 1094   0.0000       4.212911       114.6391 
 1095   0.0000       4.217376       114.7606 
 1096   0.0000       4.219919       114.8298 
 1097   0.0000       4.224359       114.9507 
 1098   0.0000       4.232516       115.1726 
 1099   0.0000       4.235612       115.2569 
 1100   0.0000       4.237924       115.3198 
 1101   0.0000       4.239465       115.3617 
 1102   0.0000       4.247430       115.5784 
 1103   0.0000       4.248812       115.6160 
 1104   0.0000       4.251468       115.6883 
 1105   0.0000       4.252589       115.7188 
 1106   0.0000       4.255676       115.8028 
 1107   0.0000       4.259529       115.9077 
 1108   0.0000       4.261391       115.9583 
 1109   0.0000       4.267088       116.1134 
 1110   0.0000       4.269352       116.1750 
 1111   0.0000       4.282524       116.5334 
 1112   0.0000       4.285479       116.6138 
 1113   0.0000       4.287588       116.6712 
 1114   0.0000       4.297046       116.9286 
 1115   0.0000       4.300949       117.0348 
 1116   0.0000       4.319032       117.5268 
 1117   0.0000       4.323701       117.6539 
 1118   0.0000       4.326158       117.7208 
 1119   0.0000       4.328261       117.7780 
 1120   0.0000       4.331954       117.8784 
 1121   0.0000       4.334356       117.9438 
 1122   0.0000       4.342492       118.1652 
 1123   0.0000       4.348039       118.3162 
 1124   0.0000       4.349163       118.3468 
 1125   0.0000       4.350844       118.3925 
 1126   0.0000       4.364097       118.7531 
 1127   0.0000       4.367457       118.8445 
 1128   0.0000       4.370980       118.9404 
 1129   0.0000       4.373815       119.0175 
 1130   0.0000       4.377971       119.1307 
 1131   0.0000       4.382721       119.2599 
 1132   0.0000       4.385831       119.3445 
 1133   0.0000       4.402179       119.7894 
 1134   0.0000       4.407258       119.9276 
 1135   0.0000       4.417927       120.2179 
 1136   0.0000       4.423304       120.3642 
 1137   0.0000       4.426527       120.4519 
 1138   0.0000       4.428801       120.5138 
 1139   0.0000       4.448297       121.0443 
 1140   0.0000       4.449011       121.0637 
 1141   0.0000       4.457308       121.2895 
 1142   0.0000       4.471754       121.6826 
 1143   0.0000       4.475463       121.7835 
 1144   0.0000       4.478641       121.8700 
 1145   0.0000       4.486206       122.0759 
 1146   0.0000       4.488422       122.1362 
 1147   0.0000       4.496271       122.3498 
 1148   0.0000       4.499595       122.4402 
 1149   0.0000       4.502097       122.5083 
 1150   0.0000       4.514887       122.8563 
 1151   0.0000       4.520651       123.0132 
 1152   0.0000       4.521045       123.0239 
 1153   0.0000       4.526111       123.1617 
 1154   0.0000       4.529441       123.2523 
 1155   0.0000       4.533774       123.3703 
 1156   0.0000       4.535482       123.4167 
 1157   0.0000       4.545189       123.6809 
 1158   0.0000       4.553888       123.9176 
 1159   0.0000       4.568291       124.3095 
 1160   0.0000       4.571167       124.3878 
 1161   0.0000       4.573444       124.4497 
 1162   0.0000       4.577274       124.5539 
 1163   0.0000       4.587963       124.8448 
 1164   0.0000       4.588241       124.8524 
 1165   0.0000       4.604479       125.2942 
 1166   0.0000       4.615293       125.5885 
 1167   0.0000       4.631535       126.0305 
 1168   0.0000       4.642411       126.3264 
 1169   0.0000       4.647991       126.4783 
 1170   0.0000       4.651531       126.5746 
 1171   0.0000       4.654387       126.6523 
 1172   0.0000       4.658158       126.7549 
 1173   0.0000       4.663038       126.8877 
 1174   0.0000       4.673757       127.1794 
 1175   0.0000       4.677498       127.2812 
 1176   0.0000       4.689140       127.5980 
 1177   0.0000       4.691724       127.6683 
 1178   0.0000       4.697054       127.8133 
 1179   0.0000       4.702189       127.9531 
 1180   0.0000       4.704174       128.0071 
 1181   0.0000       4.712010       128.2203 
 1182   0.0000       4.719734       128.4305 
 1183   0.0000       4.727179       128.6331 
 1184   0.0000       4.735291       128.8538 
 1185   0.0000       4.738437       128.9394 
 1186   0.0000       4.739016       128.9552 
 1187   0.0000       4.742127       129.0398 
 1188   0.0000       4.746760       129.1659 
 1189   0.0000       4.760449       129.5384 
 1190   0.0000       4.786880       130.2576 
 1191   0.0000       4.789237       130.3218 
 1192   0.0000       4.793269       130.4315 
 1193   0.0000       4.793820       130.4465 
 1194   0.0000       4.798960       130.5863 
 1195   0.0000       4.808819       130.8546 
 1196   0.0000       4.811627       130.9310 
 1197   0.0000       4.839345       131.6853 
 1198   0.0000       4.842678       131.7760 
 1199   0.0000       4.850468       131.9880 
 1200   0.0000       4.857357       132.1754 
 1201   0.0000       4.861416       132.2859 
 1202   0.0000       4.867253       132.4447 
 1203   0.0000       4.871092       132.5492 
 1204   0.0000       4.901503       133.3767 
 1205   0.0000       4.924836       134.0116 
 1206   0.0000       4.945508       134.5741 
 1207   0.0000       4.956646       134.8772 
 1208   0.0000       4.995725       135.9406 
 1209   0.0000       5.003936       136.1640 
 1210   0.0000       5.029616       136.8628 
 1211   0.0000       5.035620       137.0262 
 1212   0.0000       5.036147       137.0405 
 1213   0.0000       5.043246       137.2337 
 1214   0.0000       5.048990       137.3900 
 1215   0.0000       5.063424       137.7828 
 1216   0.0000       5.077549       138.1671 
 1217   0.0000       5.092985       138.5872 
 1218   0.0000       5.099211       138.7566 
 1219   0.0000       5.106814       138.9635 
 1220   0.0000       5.124237       139.4376 
 1221   0.0000       5.150635       140.1559 
 1222   0.0000       5.162365       140.4751 
 1223   0.0000       5.174459       140.8042 
 1224   0.0000       5.190803       141.2489 
 1225   0.0000       5.196196       141.3957 
 1226   0.0000       5.210542       141.7860 
 1227   0.0000       5.212121       141.8290 
 1228   0.0000       5.219335       142.0253 
 1229   0.0000       5.224906       142.1769 
 1230   0.0000       5.232945       142.3957 
 1231   0.0000       5.234548       142.4393 
 1232   0.0000       5.239135       142.5641 
 1233   0.0000       5.247237       142.7846 
 1234   0.0000       5.249900       142.8570 
 1235   0.0000       5.252026       142.9149 
 1236   0.0000       5.254824       142.9910 
 1237   0.0000       5.255920       143.0208 
 1238   0.0000       5.264759       143.2614 
 1239   0.0000       5.269740       143.3969 
 1240   0.0000       5.274250       143.5196 
 1241   0.0000       5.282658       143.7484 
 1242   0.0000       5.287805       143.8885 
 1243   0.0000       5.295938       144.1098 
 1244   0.0000       5.336092       145.2025 
 1245   0.0000       5.342692       145.3820 
 1246   0.0000       5.360329       145.8620 
 1247   0.0000       5.365178       145.9939 
 1248   0.0000       5.368432       146.0825 
 1249   0.0000       5.378066       146.3446 
 1250   0.0000       5.380705       146.4164 
 1251   0.0000       5.388408       146.6260 
 1252   0.0000       5.400324       146.9503 
 1253   0.0000       5.412325       147.2769 
 1254   0.0000       5.416233       147.3832 
 1255   0.0000       5.423709       147.5866 
 1256   0.0000       5.430581       147.7736 
 1257   0.0000       5.440951       148.0558 
 1258   0.0000       5.462689       148.6473 
 1259   0.0000       5.507632       149.8703 
 1260   0.0000      23.264244       633.0523 
 1261   0.0000      23.271039       633.2372 
 1262   0.0000      23.274690       633.3365 
 1263   0.0000      23.285849       633.6402 
 1264   0.0000      23.297134       633.9473 
 1265   0.0000      23.344126       635.2260 
 1266   0.0000      23.517891       639.9543 
 1267   0.0000      23.528532       640.2439 
 1268   0.0000      23.556678       641.0098 
 1269   0.0000      23.568308       641.3263 
 1270   0.0000      23.572339       641.4360 
 1271   0.0000      23.582583       641.7147 
 1272   0.0000      23.583340       641.7353 
 1273   0.0000      23.591242       641.9503 
 1274   0.0000      23.600710       642.2080 
 1275   0.0000      23.606363       642.3618 
 1276   0.0000      23.609354       642.4432 
 1277   0.0000      23.620887       642.7570 
 1278   0.0000      23.639227       643.2561 
 1279   0.0000      23.645235       643.4195 
 1280   0.0000      23.646719       643.4599 
 1281   0.0000      23.655375       643.6955 
 1282   0.0000      23.659296       643.8022 
 1283   0.0000      23.665942       643.9830 
 1284   0.0000      23.680472       644.3784 
 1285   0.0000      23.687762       644.5768 
 1286   0.0000      23.698492       644.8688 
 1287   0.0000      23.717519       645.3865 
 1288   0.0000      23.724501       645.5765 
 1289   0.0000      23.733661       645.8257 

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.187521
   1 C :   -0.096152
   2 C :   -0.237216
   3 C :   -0.105314
   4 C :   -0.188824
   5 H :    0.080013
   6 H :    0.090364
   7 H :    0.022235
   8 H :    0.092636
   9 H :    0.082516
  10 H :    0.090919
  11 H :    0.081703
  12 H :    0.092550
  13 H :    0.088533
  14 H :    0.088106
  15 C :   -0.217171
  16 C :   -0.156327
  17 C :   -0.161838
  18 C :   -0.175050
  19 C :   -0.178130
  20 H :    0.086681
  21 H :    0.083796
  22 H :    0.085028
  23 H :    0.089869
  24 H :    0.092638
  25 H :    0.104772
  26 H :    0.099361
  27 H :    0.082696
  28 H :    0.084670
  29 H :    0.087042
  30 C :   -0.171296
  31 C :   -0.139118
  32 C :   -0.189907
  33 C :   -0.150104
  34 C :   -0.169450
  35 H :    0.088870
  36 H :    0.086726
  37 H :    0.087775
  38 H :    0.077259
  39 H :    0.090595
  40 H :    0.075536
  41 H :    0.077600
  42 H :    0.080570
  43 H :    0.082040
  44 H :    0.073015
  45 C :   -0.181990
  46 C :   -0.156557
  47 C :   -0.155878
  48 C :   -0.177643
  49 C :   -0.154235
  50 H :    0.080037
  51 H :    0.073670
  52 H :    0.077816
  53 H :    0.080403
  54 H :    0.076544
  55 H :    0.099625
  56 H :    0.092846
  57 H :    0.080869
  58 H :    0.077203
  59 H :    0.087061
  60 C :   -0.122965
  61 C :   -0.169713
  62 C :   -0.163304
  63 C :   -0.157522
  64 C :   -0.174168
  65 H :    0.046732
  66 H :    0.084025
  67 H :    0.080458
  68 H :    0.074659
  69 H :    0.080302
  70 H :    0.080495
  71 H :    0.082577
  72 H :    0.085544
  73 H :    0.092181
  74 H :    0.079655
  75 C :   -0.187387
  76 C :   -0.142413
  77 C :   -0.136661
  78 C :   -0.161817
  79 C :   -0.186723
  80 H :    0.084580
  81 H :    0.081379
  82 H :    0.085573
  83 H :    0.081488
  84 H :    0.083599
  85 H :    0.073515
  86 H :    0.084418
  87 H :    0.075558
  88 H :    0.074364
  89 H :    0.089102
Sum of atomic charges:    0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.244713
   1 C :   -0.235147
   2 C :   -0.221429
   3 C :   -0.234448
   4 C :   -0.241314
   5 H :    0.125208
   6 H :    0.114375
   7 H :    0.117711
   8 H :    0.115225
   9 H :    0.101566
  10 H :    0.115355
  11 H :    0.117587
  12 H :    0.129509
  13 H :    0.127956
  14 H :    0.117720
  15 C :   -0.256503
  16 C :   -0.226062
  17 C :   -0.233618
  18 C :   -0.234134
  19 C :   -0.238489
  20 H :    0.121436
  21 H :    0.114597
  22 H :    0.113606
  23 H :    0.125341
  24 H :    0.124787
  25 H :    0.110534
  26 H :    0.121084
  27 H :    0.110382
  28 H :    0.114472
  29 H :    0.119059
  30 C :   -0.220295
  31 C :   -0.239122
  32 C :   -0.250202
  33 C :   -0.237784
  34 C :   -0.249628
  35 H :    0.115839
  36 H :    0.120841
  37 H :    0.117382
  38 H :    0.124001
  39 H :    0.118908
  40 H :    0.120199
  41 H :    0.115052
  42 H :    0.122200
  43 H :    0.125250
  44 H :    0.118164
  45 C :   -0.244116
  46 C :   -0.244482
  47 C :   -0.238212
  48 C :   -0.217440
  49 C :   -0.231144
  50 H :    0.116222
  51 H :    0.115398
  52 H :    0.124646
  53 H :    0.118592
  54 H :    0.128183
  55 H :    0.117147
  56 H :    0.116587
  57 H :    0.110050
  58 H :    0.112512
  59 H :    0.116246
  60 C :   -0.230508
  61 C :   -0.247692
  62 C :   -0.236581
  63 C :   -0.233715
  64 C :   -0.235279
  65 H :    0.122266
  66 H :    0.116248
  67 H :    0.107096
  68 H :    0.120549
  69 H :    0.118838
  70 H :    0.123413
  71 H :    0.118136
  72 H :    0.119016
  73 H :    0.119715
  74 H :    0.124947
  75 C :   -0.251515
  76 C :   -0.255563
  77 C :   -0.243239
  78 C :   -0.257203
  79 C :   -0.249299
  80 H :    0.125037
  81 H :    0.123572
  82 H :    0.122018
  83 H :    0.130373
  84 H :    0.117263
  85 H :    0.136935
  86 H :    0.125101
  87 H :    0.128382
  88 H :    0.130863
  89 H :    0.118179

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.787033  s :     2.787033
      pz      :     1.001916  p :     3.030128
      px      :     1.025384
      py      :     1.002828
      dz2     :     0.086778  d :     0.388914
      dxz     :     0.080661
      dyz     :     0.071623
      dx2y2   :     0.058674
      dxy     :     0.091177
      f0      :     0.006196  f :     0.038638
      f+1     :     0.005243
      f-1     :     0.007014
      f+2     :     0.007529
      f-2     :     0.002759
      f+3     :     0.003776
      f-3     :     0.006121
  1 C s       :     2.794381  s :     2.794381
      pz      :     1.000349  p :     3.039869
      px      :     1.026709
      py      :     1.012811
      dz2     :     0.086330  d :     0.365320
      dxz     :     0.067173
      dyz     :     0.095606
      dx2y2   :     0.080068
      dxy     :     0.036143
      f0      :     0.006796  f :     0.035578
      f+1     :     0.005654
      f-1     :     0.004916
      f+2     :     0.004335
      f-2     :     0.008335
      f+3     :     0.004093
      f-3     :     0.001449
  2 C s       :     2.802897  s :     2.802897
      pz      :     0.998493  p :     3.035531
      px      :     1.041972
      py      :     0.995066
      dz2     :     0.047936  d :     0.350377
      dxz     :     0.096555
      dyz     :     0.086209
      dx2y2   :     0.059053
      dxy     :     0.060623
      f0      :     0.004625  f :     0.032624
      f+1     :     0.003091
      f-1     :     0.008095
      f+2     :     0.004761
      f-2     :     0.004502
      f+3     :     0.002744
      f-3     :     0.004806
  3 C s       :     2.792338  s :     2.792338
      pz      :     1.007409  p :     3.031937
      px      :     1.020706
      py      :     1.003822
      dz2     :     0.099897  d :     0.373599
      dxz     :     0.061892
      dyz     :     0.092000
      dx2y2   :     0.031209
      dxy     :     0.088601
      f0      :     0.006028  f :     0.036573
      f+1     :     0.005667
      f-1     :     0.007276
      f+2     :     0.007082
      f-2     :     0.004164
      f+3     :     0.001900
      f-3     :     0.004456
  4 C s       :     2.789035  s :     2.789035
      pz      :     1.009264  p :     3.029174
      px      :     1.014155
      py      :     1.005755
      dz2     :     0.078150  d :     0.384551
      dxz     :     0.065103
      dyz     :     0.102782
      dx2y2   :     0.083289
      dxy     :     0.055227
      f0      :     0.007276  f :     0.038553
      f+1     :     0.005117
      f-1     :     0.006096
      f+2     :     0.003483
      f-2     :     0.006798
      f+3     :     0.005711
      f-3     :     0.004072
  5 H s       :     0.822765  s :     0.822765
      pz      :     0.022558  p :     0.052028
      px      :     0.018929
      py      :     0.010541
  6 H s       :     0.821927  s :     0.821927
      pz      :     0.014388  p :     0.063698
      px      :     0.025210
      py      :     0.024101
  7 H s       :     0.816634  s :     0.816634
      pz      :     0.019892  p :     0.065655
      px      :     0.017235
      py      :     0.028528
  8 H s       :     0.826580  s :     0.826580
      pz      :     0.011519  p :     0.058195
      px      :     0.034006
      py      :     0.012669
  9 H s       :     0.829769  s :     0.829769
      pz      :     0.021112  p :     0.068664
      px      :     0.028093
      py      :     0.019459
 10 H s       :     0.825593  s :     0.825593
      pz      :     0.023410  p :     0.059052
      px      :     0.023500
      py      :     0.012142
 11 H s       :     0.819447  s :     0.819447
      pz      :     0.015996  p :     0.062967
      px      :     0.030237
      py      :     0.016734
 12 H s       :     0.815877  s :     0.815877
      pz      :     0.010511  p :     0.054613
      px      :     0.025097
      py      :     0.019005
 13 H s       :     0.819218  s :     0.819218
      pz      :     0.011237  p :     0.052826
      px      :     0.030434
      py      :     0.011154
 14 H s       :     0.821640  s :     0.821640
      pz      :     0.023196  p :     0.060640
      px      :     0.018720
      py      :     0.018724
 15 C s       :     2.775363  s :     2.775363
      pz      :     1.016673  p :     3.042038
      px      :     0.999007
      py      :     1.026358
      dz2     :     0.103317  d :     0.399504
      dxz     :     0.085301
      dyz     :     0.038655
      dx2y2   :     0.093244
      dxy     :     0.078987
      f0      :     0.004513  f :     0.039597
      f+1     :     0.007073
      f-1     :     0.004820
      f+2     :     0.006782
      f-2     :     0.004516
      f+3     :     0.005689
      f-3     :     0.006203
 16 C s       :     2.791689  s :     2.791689
      pz      :     1.006426  p :     3.023044
      px      :     0.994886
      py      :     1.021732
      dz2     :     0.091576  d :     0.374735
      dxz     :     0.070599
      dyz     :     0.055458
      dx2y2   :     0.067679
      dxy     :     0.089423
      f0      :     0.004292  f :     0.036594
      f+1     :     0.005251
      f-1     :     0.005518
      f+2     :     0.006642
      f-2     :     0.004213
      f+3     :     0.006727
      f-3     :     0.003950
 17 C s       :     2.783527  s :     2.783527
      pz      :     1.011427  p :     3.040976
      px      :     1.006161
      py      :     1.023388
      dz2     :     0.060789  d :     0.371491
      dxz     :     0.094081
      dyz     :     0.075132
      dx2y2   :     0.052924
      dxy     :     0.088566
      f0      :     0.006048  f :     0.037625
      f+1     :     0.006090
      f-1     :     0.003818
      f+2     :     0.005251
      f-2     :     0.005975
      f+3     :     0.006173
      f-3     :     0.004270
 18 C s       :     2.786506  s :     2.786506
      pz      :     1.008543  p :     3.036613
      px      :     0.995740
      py      :     1.032329
      dz2     :     0.107663  d :     0.375086
      dxz     :     0.073129
      dyz     :     0.023538
      dx2y2   :     0.096034
      dxy     :     0.074721
      f0      :     0.004470  f :     0.035929
      f+1     :     0.005297
      f-1     :     0.003100
      f+2     :     0.005048
      f-2     :     0.006484
      f+3     :     0.005537
      f-3     :     0.005994
 19 C s       :     2.772173  s :     2.772173
      pz      :     1.018219  p :     3.035963
      px      :     0.998190
      py      :     1.019553
      dz2     :     0.062670  d :     0.390391
      dxz     :     0.096398
      dyz     :     0.081373
      dx2y2   :     0.048818
      dxy     :     0.101132
      f0      :     0.006654  f :     0.039963
      f+1     :     0.005355
      f-1     :     0.004721
      f+2     :     0.006089
      f-2     :     0.006115
      f+3     :     0.005440
      f-3     :     0.005588
 20 H s       :     0.821289  s :     0.821289
      pz      :     0.029888  p :     0.057276
      px      :     0.013863
      py      :     0.013525
 21 H s       :     0.823399  s :     0.823399
      pz      :     0.015257  p :     0.062003
      px      :     0.015578
      py      :     0.031169
 22 H s       :     0.824438  s :     0.824438
      pz      :     0.014028  p :     0.061956
      px      :     0.019040
      py      :     0.028888
 23 H s       :     0.822034  s :     0.822034
      pz      :     0.027950  p :     0.052625
      px      :     0.011184
      py      :     0.013491
 24 H s       :     0.820002  s :     0.820002
      pz      :     0.021107  p :     0.055210
      px      :     0.017071
      py      :     0.017032
 25 H s       :     0.824449  s :     0.824449
      pz      :     0.017980  p :     0.065017
      px      :     0.019618
      py      :     0.027419
 26 H s       :     0.824170  s :     0.824170
      pz      :     0.032210  p :     0.054746
      px      :     0.010032
      py      :     0.012504
 27 H s       :     0.824322  s :     0.824322
      pz      :     0.015460  p :     0.065296
      px      :     0.015578
      py      :     0.034258
 28 H s       :     0.820266  s :     0.820266
      pz      :     0.024458  p :     0.065262
      px      :     0.019389
      py      :     0.021415
 29 H s       :     0.822496  s :     0.822496
      pz      :     0.015815  p :     0.058445
      px      :     0.021178
      py      :     0.021452
 30 C s       :     2.787777  s :     2.787777
      pz      :     0.996515  p :     3.026237
      px      :     1.000471
      py      :     1.029251
      dz2     :     0.058552  d :     0.369912
      dxz     :     0.088065
      dyz     :     0.090487
      dx2y2   :     0.067189
      dxy     :     0.065618
      f0      :     0.005155  f :     0.036369
      f+1     :     0.008296
      f-1     :     0.003693
      f+2     :     0.004696
      f-2     :     0.004985
      f+3     :     0.006033
      f-3     :     0.003511
 31 C s       :     2.777957  s :     2.777957
      pz      :     1.012722  p :     3.027431
      px      :     0.997887
      py      :     1.016822
      dz2     :     0.105577  d :     0.393987
      dxz     :     0.096020
      dyz     :     0.061367
      dx2y2   :     0.046604
      dxy     :     0.084419
      f0      :     0.006249  f :     0.039746
      f+1     :     0.008151
      f-1     :     0.007832
      f+2     :     0.006033
      f-2     :     0.005275
      f+3     :     0.002495
      f-3     :     0.003711
 32 C s       :     2.773184  s :     2.773184
      pz      :     1.006854  p :     3.030825
      px      :     1.004658
      py      :     1.019313
      dz2     :     0.088244  d :     0.405940
      dxz     :     0.111759
      dyz     :     0.069492
      dx2y2   :     0.075836
      dxy     :     0.060608
      f0      :     0.009033  f :     0.040252
      f+1     :     0.005986
      f-1     :     0.005769
      f+2     :     0.004728
      f-2     :     0.005554
      f+3     :     0.005392
      f-3     :     0.003791
 33 C s       :     2.776198  s :     2.776198
      pz      :     1.012394  p :     3.023887
      px      :     0.993366
      py      :     1.018127
      dz2     :     0.080656  d :     0.397675
      dxz     :     0.107700
      dyz     :     0.072195
      dx2y2   :     0.079666
      dxy     :     0.057457
      f0      :     0.008336  f :     0.040026
      f+1     :     0.005767
      f-1     :     0.006504
      f+2     :     0.004686
      f-2     :     0.005670
      f+3     :     0.004822
      f-3     :     0.004240
 34 C s       :     2.777279  s :     2.777279
      pz      :     1.016773  p :     3.031209
      px      :     1.005768
      py      :     1.008668
      dz2     :     0.106185  d :     0.399919
      dxz     :     0.085686
      dyz     :     0.071702
      dx2y2   :     0.067895
      dxy     :     0.068452
      f0      :     0.006555  f :     0.041221
      f+1     :     0.010078
      f-1     :     0.007171
      f+2     :     0.005726
      f-2     :     0.004436
      f+3     :     0.002328
      f-3     :     0.004926
 35 H s       :     0.822321  s :     0.822321
      pz      :     0.017815  p :     0.061840
      px      :     0.015067
      py      :     0.028958
 36 H s       :     0.822090  s :     0.822090
      pz      :     0.023363  p :     0.057068
      px      :     0.012658
      py      :     0.021047
 37 H s       :     0.822509  s :     0.822509
      pz      :     0.012488  p :     0.060110
      px      :     0.026652
      py      :     0.020969
 38 H s       :     0.819442  s :     0.819442
      pz      :     0.012289  p :     0.056557
      px      :     0.013408
      py      :     0.030861
 39 H s       :     0.822927  s :     0.822927
      pz      :     0.023818  p :     0.058165
      px      :     0.019757
      py      :     0.014590
 40 H s       :     0.819230  s :     0.819230
      pz      :     0.014924  p :     0.060571
      px      :     0.014755
      py      :     0.030892
 41 H s       :     0.822650  s :     0.822650
      pz      :     0.015334  p :     0.062298
      px      :     0.014834
      py      :     0.032130
 42 H s       :     0.821358  s :     0.821358
      pz      :     0.018207  p :     0.056442
      px      :     0.023795
      py      :     0.014440
 43 H s       :     0.822008  s :     0.822008
      pz      :     0.012140  p :     0.052742
      px      :     0.011098
      py      :     0.029503
 44 H s       :     0.820428  s :     0.820428
      pz      :     0.013395  p :     0.061408
      px      :     0.029128
      py      :     0.018885
 45 C s       :     2.775399  s :     2.775399
      pz      :     1.011502  p :     3.038086
      px      :     1.015049
      py      :     1.011534
      dz2     :     0.081649  d :     0.391226
      dxz     :     0.106863
      dyz     :     0.062129
      dx2y2   :     0.068813
      dxy     :     0.071773
      f0      :     0.007039  f :     0.039405
      f+1     :     0.004695
      f-1     :     0.007516
      f+2     :     0.005903
      f-2     :     0.004339
      f+3     :     0.006425
      f-3     :     0.003486
 46 C s       :     2.788117  s :     2.788117
      pz      :     1.002236  p :     3.017072
      px      :     1.009504
      py      :     1.005332
      dz2     :     0.098233  d :     0.399722
      dxz     :     0.040101
      dyz     :     0.094599
      dx2y2   :     0.078971
      dxy     :     0.087817
      f0      :     0.004764  f :     0.039572
      f+1     :     0.005123
      f-1     :     0.006904
      f+2     :     0.003954
      f-2     :     0.007226
      f+3     :     0.003943
      f-3     :     0.007658
 47 C s       :     2.784851  s :     2.784851
      pz      :     1.008734  p :     3.034823
      px      :     1.013929
      py      :     1.012160
      dz2     :     0.076893  d :     0.380242
      dxz     :     0.079248
      dyz     :     0.092190
      dx2y2   :     0.063609
      dxy     :     0.068302
      f0      :     0.008960  f :     0.038296
      f+1     :     0.003305
      f-1     :     0.005357
      f+2     :     0.005419
      f-2     :     0.007157
      f+3     :     0.004334
      f-3     :     0.003765
 48 C s       :     2.786834  s :     2.786834
      pz      :     1.012680  p :     3.035777
      px      :     1.020959
      py      :     1.002137
      dz2     :     0.081009  d :     0.359622
      dxz     :     0.068556
      dyz     :     0.063291
      dx2y2   :     0.061671
      dxy     :     0.085095
      f0      :     0.003878  f :     0.035207
      f+1     :     0.005845
      f-1     :     0.005351
      f+2     :     0.006701
      f-2     :     0.003735
      f+3     :     0.003103
      f-3     :     0.006594
 49 C s       :     2.776510  s :     2.776510
      pz      :     1.008938  p :     3.032787
      px      :     1.027385
      py      :     0.996464
      dz2     :     0.088561  d :     0.383611
      dxz     :     0.054283
      dyz     :     0.109238
      dx2y2   :     0.087776
      dxy     :     0.043753
      f0      :     0.006686  f :     0.038236
      f+1     :     0.006940
      f-1     :     0.006699
      f+2     :     0.003430
      f-2     :     0.006109
      f+3     :     0.005606
      f-3     :     0.002766
 50 H s       :     0.821072  s :     0.821072
      pz      :     0.014373  p :     0.062705
      px      :     0.019406
      py      :     0.028927
 51 H s       :     0.825344  s :     0.825344
      pz      :     0.021403  p :     0.059258
      px      :     0.024906
      py      :     0.012950
 52 H s       :     0.823330  s :     0.823330
      pz      :     0.026095  p :     0.052024
      px      :     0.011164
      py      :     0.014765
 53 H s       :     0.824297  s :     0.824297
      pz      :     0.011674  p :     0.057111
      px      :     0.029581
      py      :     0.015856
 54 H s       :     0.814667  s :     0.814667
      pz      :     0.017133  p :     0.057150
      px      :     0.015613
      py      :     0.024404
 55 H s       :     0.822674  s :     0.822674
      pz      :     0.014473  p :     0.060179
      px      :     0.030571
      py      :     0.015135
 56 H s       :     0.823471  s :     0.823471
      pz      :     0.014070  p :     0.059942
      px      :     0.027729
      py      :     0.018143
 57 H s       :     0.823293  s :     0.823293
      pz      :     0.031643  p :     0.066657
      px      :     0.018710
      py      :     0.016304
 58 H s       :     0.822388  s :     0.822388
      pz      :     0.014883  p :     0.065100
      px      :     0.035441
      py      :     0.014776
 59 H s       :     0.823562  s :     0.823562
      pz      :     0.019716  p :     0.060192
      px      :     0.015506
      py      :     0.024970
 60 C s       :     2.783221  s :     2.783221
      pz      :     1.011970  p :     3.033493
      px      :     1.014326
      py      :     1.007196
      dz2     :     0.080931  d :     0.376098
      dxz     :     0.062352
      dyz     :     0.094370
      dx2y2   :     0.099436
      dxy     :     0.039009
      f0      :     0.007163  f :     0.037696
      f+1     :     0.006012
      f-1     :     0.004632
      f+2     :     0.004972
      f-2     :     0.006255
      f+3     :     0.004265
      f-3     :     0.004395
 61 C s       :     2.765448  s :     2.765448
      pz      :     0.998403  p :     3.034958
      px      :     1.018252
      py      :     1.018303
      dz2     :     0.088135  d :     0.405512
      dxz     :     0.101081
      dyz     :     0.057675
      dx2y2   :     0.072972
      dxy     :     0.085649
      f0      :     0.005813  f :     0.041774
      f+1     :     0.005918
      f-1     :     0.006954
      f+2     :     0.005816
      f-2     :     0.005448
      f+3     :     0.007075
      f-3     :     0.004750
 62 C s       :     2.785742  s :     2.785742
      pz      :     0.995754  p :     3.025038
      px      :     1.021263
      py      :     1.008021
      dz2     :     0.088666  d :     0.386161
      dxz     :     0.035802
      dyz     :     0.096007
      dx2y2   :     0.082948
      dxy     :     0.082738
      f0      :     0.004875  f :     0.039640
      f+1     :     0.005061
      f-1     :     0.005996
      f+2     :     0.003178
      f-2     :     0.007990
      f+3     :     0.003907
      f-3     :     0.008633
 63 C s       :     2.786864  s :     2.786864
      pz      :     1.006785  p :     3.032803
      px      :     1.017909
      py      :     1.008109
      dz2     :     0.080345  d :     0.376761
      dxz     :     0.074493
      dyz     :     0.086501
      dx2y2   :     0.051546
      dxy     :     0.083876
      f0      :     0.007375  f :     0.037286
      f+1     :     0.003526
      f-1     :     0.005696
      f+2     :     0.007065
      f-2     :     0.005404
      f+3     :     0.004740
      f-3     :     0.003480
 64 C s       :     2.800794  s :     2.800794
      pz      :     1.006439  p :     3.021857
      px      :     1.010419
      py      :     1.004999
      dz2     :     0.062229  d :     0.375687
      dxz     :     0.089438
      dyz     :     0.083855
      dx2y2   :     0.054672
      dxy     :     0.085493
      f0      :     0.004216  f :     0.036942
      f+1     :     0.005286
      f-1     :     0.007180
      f+2     :     0.005949
      f-2     :     0.004690
      f+3     :     0.002700
      f-3     :     0.006921
 65 H s       :     0.818609  s :     0.818609
      pz      :     0.012847  p :     0.059125
      px      :     0.032988
      py      :     0.013289
 66 H s       :     0.821906  s :     0.821906
      pz      :     0.017422  p :     0.061846
      px      :     0.013528
      py      :     0.030896
 67 H s       :     0.824372  s :     0.824372
      pz      :     0.016081  p :     0.068532
      px      :     0.021789
      py      :     0.030661
 68 H s       :     0.821175  s :     0.821175
      pz      :     0.024890  p :     0.058276
      px      :     0.020284
      py      :     0.013101
 69 H s       :     0.820772  s :     0.820772
      pz      :     0.012282  p :     0.060391
      px      :     0.030775
      py      :     0.017334
 70 H s       :     0.821712  s :     0.821712
      pz      :     0.027762  p :     0.054875
      px      :     0.011828
      py      :     0.015286
 71 H s       :     0.820776  s :     0.820776
      pz      :     0.015578  p :     0.061088
      px      :     0.030842
      py      :     0.014667
 72 H s       :     0.821116  s :     0.821116
      pz      :     0.014386  p :     0.059868
      px      :     0.019473
      py      :     0.026008
 73 H s       :     0.824839  s :     0.824839
      pz      :     0.024754  p :     0.055446
      px      :     0.018175
      py      :     0.012518
 74 H s       :     0.822910  s :     0.822910
      pz      :     0.011725  p :     0.052143
      px      :     0.023147
      py      :     0.017271
 75 C s       :     2.766033  s :     2.766033
      pz      :     1.002405  p :     3.028239
      px      :     1.009846
      py      :     1.015988
      dz2     :     0.084491  d :     0.414646
      dxz     :     0.079706
      dyz     :     0.080820
      dx2y2   :     0.066021
      dxy     :     0.103609
      f0      :     0.003720  f :     0.042597
      f+1     :     0.006741
      f-1     :     0.007082
      f+2     :     0.008162
      f-2     :     0.005119
      f+3     :     0.004389
      f-3     :     0.007383
 76 C s       :     2.759096  s :     2.759096
      pz      :     1.017337  p :     3.025295
      px      :     1.000473
      py      :     1.007486
      dz2     :     0.078692  d :     0.426283
      dxz     :     0.064160
      dyz     :     0.117026
      dx2y2   :     0.114114
      dxy     :     0.052292
      f0      :     0.007422  f :     0.044889
      f+1     :     0.005230
      f-1     :     0.007140
      f+2     :     0.006236
      f-2     :     0.006447
      f+3     :     0.007453
      f-3     :     0.004961
 77 C s       :     2.772714  s :     2.772714
      pz      :     0.994488  p :     3.011540
      px      :     1.005066
      py      :     1.011985
      dz2     :     0.084025  d :     0.414284
      dxz     :     0.095974
      dyz     :     0.067386
      dx2y2   :     0.065320
      dxy     :     0.101579
      f0      :     0.005389  f :     0.044701
      f+1     :     0.006283
      f-1     :     0.007033
      f+2     :     0.007840
      f-2     :     0.005830
      f+3     :     0.005561
      f-3     :     0.006765
 78 C s       :     2.773295  s :     2.773295
      pz      :     1.003748  p :     3.017682
      px      :     0.998068
      py      :     1.015866
      dz2     :     0.103443  d :     0.421521
      dxz     :     0.050796
      dyz     :     0.088669
      dx2y2   :     0.098914
      dxy     :     0.079698
      f0      :     0.005184  f :     0.044705
      f+1     :     0.006468
      f-1     :     0.006519
      f+2     :     0.003777
      f-2     :     0.009364
      f+3     :     0.005610
      f-3     :     0.007783
 79 C s       :     2.770024  s :     2.770024
      pz      :     1.015829  p :     3.028885
      px      :     1.004825
      py      :     1.008232
      dz2     :     0.077473  d :     0.407808
      dxz     :     0.083726
      dyz     :     0.095901
      dx2y2   :     0.079997
      dxy     :     0.070710
      f0      :     0.009418  f :     0.042581
      f+1     :     0.003152
      f-1     :     0.006154
      f+2     :     0.007943
      f-2     :     0.006123
      f+3     :     0.005285
      f-3     :     0.004506
 80 H s       :     0.818960  s :     0.818960
      pz      :     0.013106  p :     0.056003
      px      :     0.022491
      py      :     0.020406
 81 H s       :     0.815803  s :     0.815803
      pz      :     0.028408  p :     0.060625
      px      :     0.019827
      py      :     0.012390
 82 H s       :     0.817933  s :     0.817933
      pz      :     0.021679  p :     0.060049
      px      :     0.013571
      py      :     0.024798
 83 H s       :     0.815512  s :     0.815512
      pz      :     0.012477  p :     0.054115
      px      :     0.030151
      py      :     0.011487
 84 H s       :     0.819782  s :     0.819782
      pz      :     0.013941  p :     0.062956
      px      :     0.023119
      py      :     0.025896
 85 H s       :     0.815304  s :     0.815304
      pz      :     0.021489  p :     0.047761
      px      :     0.017050
      py      :     0.009222
 86 H s       :     0.821714  s :     0.821714
      pz      :     0.010565  p :     0.053186
      px      :     0.030100
      py      :     0.012521
 87 H s       :     0.815910  s :     0.815910
      pz      :     0.027831  p :     0.055709
      px      :     0.014702
      py      :     0.013176
 88 H s       :     0.814773  s :     0.814773
      pz      :     0.014432  p :     0.054363
      px      :     0.027714
      py      :     0.012217
 89 H s       :     0.820645  s :     0.820645
      pz      :     0.017358  p :     0.061176
      px      :     0.015564
      py      :     0.028254


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1875     6.0000    -0.1875     3.8886     3.8886     0.0000
  1 C      6.0962     6.0000    -0.0962     3.8100     3.8100     0.0000
  2 C      6.2372     6.0000    -0.2372     3.8956     3.8956    -0.0000
  3 C      6.1053     6.0000    -0.1053     3.8741     3.8741    -0.0000
  4 C      6.1888     6.0000    -0.1888     3.9202     3.9202    -0.0000
  5 H      0.9200     1.0000     0.0800     0.9774     0.9774     0.0000
  6 H      0.9096     1.0000     0.0904     0.9703     0.9703    -0.0000
  7 H      0.9778     1.0000     0.0222     1.0164     1.0164     0.0000
  8 H      0.9074     1.0000     0.0926     0.9744     0.9744     0.0000
  9 H      0.9175     1.0000     0.0825     0.9732     0.9732    -0.0000
 10 H      0.9091     1.0000     0.0909     0.9778     0.9778    -0.0000
 11 H      0.9183     1.0000     0.0817     0.9821     0.9821     0.0000
 12 H      0.9074     1.0000     0.0926     0.9765     0.9765    -0.0000
 13 H      0.9115     1.0000     0.0885     0.9727     0.9727    -0.0000
 14 H      0.9119     1.0000     0.0881     0.9780     0.9780     0.0000
 15 C      6.2172     6.0000    -0.2172     3.8789     3.8789     0.0000
 16 C      6.1563     6.0000    -0.1563     3.8919     3.8919     0.0000
 17 C      6.1618     6.0000    -0.1618     3.8959     3.8959     0.0000
 18 C      6.1750     6.0000    -0.1750     3.8533     3.8533     0.0000
 19 C      6.1781     6.0000    -0.1781     3.8940     3.8940     0.0000
 20 H      0.9133     1.0000     0.0867     0.9733     0.9733    -0.0000
 21 H      0.9162     1.0000     0.0838     0.9683     0.9683    -0.0000
 22 H      0.9150     1.0000     0.0850     0.9765     0.9765     0.0000
 23 H      0.9101     1.0000     0.0899     0.9724     0.9724     0.0000
 24 H      0.9074     1.0000     0.0926     0.9642     0.9642     0.0000
 25 H      0.8952     1.0000     0.1048     0.9746     0.9746    -0.0000
 26 H      0.9006     1.0000     0.0994     0.9668     0.9668     0.0000
 27 H      0.9173     1.0000     0.0827     0.9726     0.9726    -0.0000
 28 H      0.9153     1.0000     0.0847     0.9757     0.9757     0.0000
 29 H      0.9130     1.0000     0.0870     0.9710     0.9710     0.0000
 30 C      6.1713     6.0000    -0.1713     3.9164     3.9164     0.0000
 31 C      6.1391     6.0000    -0.1391     3.8885     3.8885     0.0000
 32 C      6.1899     6.0000    -0.1899     3.8970     3.8970     0.0000
 33 C      6.1501     6.0000    -0.1501     3.8926     3.8926    -0.0000
 34 C      6.1694     6.0000    -0.1694     3.8665     3.8665     0.0000
 35 H      0.9111     1.0000     0.0889     0.9755     0.9755    -0.0000
 36 H      0.9133     1.0000     0.0867     0.9776     0.9776     0.0000
 37 H      0.9122     1.0000     0.0878     0.9744     0.9744     0.0000
 38 H      0.9227     1.0000     0.0773     0.9770     0.9770     0.0000
 39 H      0.9094     1.0000     0.0906     0.9762     0.9762    -0.0000
 40 H      0.9245     1.0000     0.0755     0.9728     0.9728     0.0000
 41 H      0.9224     1.0000     0.0776     0.9770     0.9770    -0.0000
 42 H      0.9194     1.0000     0.0806     0.9745     0.9745    -0.0000
 43 H      0.9180     1.0000     0.0820     0.9721     0.9721     0.0000
 44 H      0.9270     1.0000     0.0730     0.9846     0.9846     0.0000
 45 C      6.1820     6.0000    -0.1820     3.8723     3.8723    -0.0000
 46 C      6.1566     6.0000    -0.1566     3.8843     3.8843     0.0000
 47 C      6.1559     6.0000    -0.1559     3.8872     3.8872    -0.0000
 48 C      6.1776     6.0000    -0.1776     3.9094     3.9094     0.0000
 49 C      6.1542     6.0000    -0.1542     3.8857     3.8857     0.0000
 50 H      0.9200     1.0000     0.0800     0.9774     0.9774     0.0000
 51 H      0.9263     1.0000     0.0737     0.9809     0.9809     0.0000
 52 H      0.9222     1.0000     0.0778     0.9731     0.9731     0.0000
 53 H      0.9196     1.0000     0.0804     0.9743     0.9743     0.0000
 54 H      0.9235     1.0000     0.0765     0.9773     0.9773     0.0000
 55 H      0.9004     1.0000     0.0996     0.9740     0.9740     0.0000
 56 H      0.9072     1.0000     0.0928     0.9733     0.9733     0.0000
 57 H      0.9191     1.0000     0.0809     0.9822     0.9822     0.0000
 58 H      0.9228     1.0000     0.0772     0.9793     0.9793    -0.0000
 59 H      0.9129     1.0000     0.0871     0.9727     0.9727    -0.0000
 60 C      6.1230     6.0000    -0.1230     3.8647     3.8647    -0.0000
 61 C      6.1697     6.0000    -0.1697     3.8870     3.8870    -0.0000
 62 C      6.1633     6.0000    -0.1633     3.8830     3.8830    -0.0000
 63 C      6.1575     6.0000    -0.1575     3.9033     3.9033    -0.0000
 64 C      6.1742     6.0000    -0.1742     3.8916     3.8916    -0.0000
 65 H      0.9533     1.0000     0.0467     0.9989     0.9989    -0.0000
 66 H      0.9160     1.0000     0.0840     0.9804     0.9804    -0.0000
 67 H      0.9195     1.0000     0.0805     0.9786     0.9786    -0.0000
 68 H      0.9253     1.0000     0.0747     0.9731     0.9731    -0.0000
 69 H      0.9197     1.0000     0.0803     0.9772     0.9772     0.0000
 70 H      0.9195     1.0000     0.0805     0.9770     0.9770     0.0000
 71 H      0.9174     1.0000     0.0826     0.9807     0.9807    -0.0000
 72 H      0.9145     1.0000     0.0855     0.9757     0.9757    -0.0000
 73 H      0.9078     1.0000     0.0922     0.9728     0.9728    -0.0000
 74 H      0.9203     1.0000     0.0797     0.9750     0.9750    -0.0000
 75 C      6.1874     6.0000    -0.1874     3.8770     3.8770     0.0000
 76 C      6.1424     6.0000    -0.1424     3.9040     3.9040     0.0000
 77 C      6.1367     6.0000    -0.1367     3.8991     3.8991     0.0000
 78 C      6.1618     6.0000    -0.1618     3.8838     3.8838    -0.0000
 79 C      6.1867     6.0000    -0.1867     3.8754     3.8754    -0.0000
 80 H      0.9154     1.0000     0.0846     0.9770     0.9770     0.0000
 81 H      0.9186     1.0000     0.0814     0.9731     0.9731     0.0000
 82 H      0.9144     1.0000     0.0856     0.9792     0.9792     0.0000
 83 H      0.9185     1.0000     0.0815     0.9732     0.9732    -0.0000
 84 H      0.9164     1.0000     0.0836     0.9781     0.9781     0.0000
 85 H      0.9265     1.0000     0.0735     0.9749     0.9749    -0.0000
 86 H      0.9156     1.0000     0.0844     0.9738     0.9738     0.0000
 87 H      0.9244     1.0000     0.0756     0.9748     0.9748    -0.0000
 88 H      0.9256     1.0000     0.0744     0.9795     0.9795    -0.0000
 89 H      0.9109     1.0000     0.0891     0.9747     0.9747     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9522 B(  0-C ,  4-C ) :   0.9701 B(  0-C ,  5-H ) :   0.9921 
B(  0-C ,  6-H ) :   0.9943 B(  1-C ,  2-C ) :   0.9478 B(  1-C ,  7-H ) :   1.0021 
B(  1-C ,  8-H ) :   0.9814 B(  2-C ,  3-C ) :   0.9710 B(  2-C ,  9-H ) :   0.9940 
B(  2-C , 10-H ) :   0.9846 B(  3-C ,  4-C ) :   0.9808 B(  3-C , 11-H ) :   0.9883 
B(  3-C , 12-H ) :   0.9818 B(  4-C , 13-H ) :   0.9907 B(  4-C , 14-H ) :   0.9930 
B( 15-C , 16-C ) :   0.9598 B( 15-C , 19-C ) :   0.9754 B( 15-C , 20-H ) :   0.9995 
B( 15-C , 21-H ) :   0.9941 B( 16-C , 17-C ) :   0.9876 B( 16-C , 22-H ) :   0.9961 
B( 16-C , 23-H ) :   0.9902 B( 17-C , 18-C ) :   0.9586 B( 17-C , 24-H ) :   0.9824 
B( 17-C , 25-H ) :   0.9892 B( 18-C , 19-C ) :   0.9565 B( 18-C , 26-H ) :   0.9942 
B( 18-C , 27-H ) :   0.9994 B( 19-C , 28-H ) :   0.9967 B( 19-C , 29-H ) :   0.9910 
B( 30-C , 31-C ) :   0.9809 B( 30-C , 34-C ) :   0.9610 B( 30-C , 35-H ) :   0.9950 
B( 30-C , 36-H ) :   0.9919 B( 31-C , 32-C ) :   0.9674 B( 31-C , 37-H ) :   0.9849 
B( 31-C , 38-H ) :   0.9940 B( 32-C , 33-C ) :   0.9726 B( 32-C , 39-H ) :   0.9890 
B( 32-C , 40-H ) :   0.9991 B( 33-C , 34-C ) :   0.9667 B( 33-C , 41-H ) :   0.9927 
B( 33-C , 42-H ) :   0.9911 B( 34-C , 43-H ) :   0.9898 B( 34-C , 44-H ) :   0.9961 
B( 45-C , 46-C ) :   0.9635 B( 45-C , 49-C ) :   0.9606 B( 45-C , 50-H ) :   0.9944 
B( 45-C , 51-H ) :   0.9923 B( 46-C , 47-C ) :   0.9715 B( 46-C , 52-H ) :   0.9923 
B( 46-C , 53-H ) :   0.9909 B( 47-C , 48-C ) :   0.9675 B( 47-C , 54-H ) :   0.9963 
B( 47-C , 55-H ) :   0.9853 B( 48-C , 49-C ) :   0.9720 B( 48-C , 56-H ) :   0.9890 
B( 48-C , 57-H ) :   0.9964 B( 49-C , 58-H ) :   0.9991 B( 49-C , 59-H ) :   0.9923 
B( 60-C , 61-C ) :   0.9600 B( 60-C , 64-C ) :   0.9599 B( 60-C , 65-H ) :   1.0000 
B( 60-C , 66-H ) :   0.9875 B( 61-C , 62-C ) :   0.9621 B( 61-C , 67-H ) :   0.9988 
B( 61-C , 68-H ) :   0.9945 B( 62-C , 63-C ) :   0.9748 B( 62-C , 69-H ) :   0.9934 
B( 62-C , 70-H ) :   0.9892 B( 63-C , 64-C ) :   0.9773 B( 63-C , 71-H ) :   0.9906 
B( 63-C , 72-H ) :   0.9893 B( 64-C , 73-H ) :   0.9842 B( 64-C , 74-H ) :   0.9937 
B( 75-C , 76-C ) :   0.9554 B( 75-C , 79-C ) :   0.9604 B( 75-C , 80-H ) :   0.9953 
B( 75-C , 81-H ) :   0.9951 B( 76-C , 77-C ) :   0.9845 B( 76-C , 82-H ) :   0.9934 
B( 76-C , 83-H ) :   0.9957 B( 77-C , 78-C ) :   0.9670 B( 77-C , 84-H ) :   0.9882 
B( 77-C , 85-H ) :   0.9956 B( 78-C , 79-C ) :   0.9670 B( 78-C , 86-H ) :   0.9917 
B( 78-C , 87-H ) :   1.0028 B( 79-C , 88-H ) :   0.9922 B( 79-C , 89-H ) :   0.9883 


-------
TIMINGS
-------

Total SCF time: 0 days 0 hours 3 min 32 sec 

Total time                  ....     212.374 sec
Sum of individual times     ....     208.460 sec  ( 98.2%)

Fock matrix formation       ....     194.659 sec  ( 91.7%)
  Split-RI-J                ....      17.934 sec  (  9.2% of F)
  Chain of spheres X        ....     175.809 sec  ( 90.3% of F)
Diagonalization             ....       2.150 sec  (  1.0%)
Density matrix formation    ....       0.301 sec  (  0.1%)
Population analysis         ....       0.508 sec  (  0.2%)
Initial guess               ....       1.882 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.769 sec  (  0.8%)
SOSCF solution              ....       1.956 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 276.2 MB


           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************

------------------------------------------------------------------------------
                                ORCA  MP2 
------------------------------------------------------------------------------

Freezing NCore=60 chemical core electrons

   <<< Use J-auxbasis for calculation of Separable RI-J derivative contributions (Dim=2130) >>> 


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.123 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.852 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.608 sec)
  Aux angular momentum 1               ... done (    2.506 sec)
  Aux angular momentum 2               ... done (    2.639 sec)
  Aux angular momentum 3               ... done (    1.722 sec)
  Aux angular momentum 4               ... done (    0.719 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.478 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.747 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.344 sec

  Phase 2 completed in     7.743 sec
RI-Integral transformation completed in    17.230 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1234.999 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.054814041 Eh
-----------------------------------------------


---------------------
MP2 DENSITY FORMATION
---------------------

Completing the external part of the density      ... done
Storing the unrelaxed density                    ... done

Calculating G(D)                                 ... done
Completing the Lagrangian                        ... done
Solving the Z-vector equations                   ... 

------------------------------------------------------------------------------
                           ORCA CP-SCF CALCULATION
------------------------------------------------------------------------------

Input orbitals are from        ... MyMol.gbw
Input Perturbation             ... MyMol.pin.tmp
Wavefunction output            ... MyMol.pout.tmp
Perturbation mode              ... Real perturbation (singlet)
Solver                         ... POPLE
Max. number of iterations      ... 128
Convergence tolerance          ... 1.000e-04
Integral handling              ... Direct
COSX GridX                     ... 1
COSX IntAccX                   ... 3.067
COSX Algorithm                 ... Auto
Number of perturbations        ... 1
Number of operators            ... 1
Orbital ranges used for CP-SCF:
 Operator 0:  Orbitals   0...119  to 120...1289
Variables per perturbation     ... 140400

CP-SCF GRIDX
------------

General Integration Accuracy     IntAcc      ... 3.067
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    24233
Total number of batches                      ...      424
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4116.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6367e-01 (   8.2 sec)
     CP-SCF ITERATION   1:   3.5133e-02 (   8.2 sec)
     CP-SCF ITERATION   2:   7.8207e-03 (   8.4 sec)
     CP-SCF ITERATION   3:   1.4645e-03 (   8.4 sec)
     CP-SCF ITERATION   4:   4.3640e-04 (   8.4 sec)
     CP-SCF ITERATION   5:   8.3701e-05 (   8.3 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   407756
Total number of batches                      ...     6415
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4531
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2ur
BaseName (.gbw .S,...)              ... MyMol

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.195320
   1 C :   -0.103536
   2 C :   -0.243737
   3 C :   -0.113540
   4 C :   -0.196206
   5 H :    0.083744
   6 H :    0.094305
   7 H :    0.025821
   8 H :    0.096534
   9 H :    0.085808
  10 H :    0.094674
  11 H :    0.085611
  12 H :    0.096318
  13 H :    0.092226
  14 H :    0.091905
  15 C :   -0.224329
  16 C :   -0.164210
  17 C :   -0.169973
  18 C :   -0.184031
  19 C :   -0.185004
  20 H :    0.090439
  21 H :    0.087575
  22 H :    0.088734
  23 H :    0.093820
  24 H :    0.096754
  25 H :    0.108611
  26 H :    0.103487
  27 H :    0.086341
  28 H :    0.088466
  29 H :    0.090974
  30 C :   -0.179110
  31 C :   -0.146678
  32 C :   -0.197238
  33 C :   -0.157917
  34 C :   -0.176828
  35 H :    0.092620
  36 H :    0.090410
  37 H :    0.091479
  38 H :    0.081147
  39 H :    0.094326
  40 H :    0.079324
  41 H :    0.081397
  42 H :    0.084400
  43 H :    0.085894
  44 H :    0.076922
  45 C :   -0.188867
  46 C :   -0.164709
  47 C :   -0.163111
  48 C :   -0.184880
  49 C :   -0.161909
  50 H :    0.083938
  51 H :    0.077173
  52 H :    0.081666
  53 H :    0.084163
  54 H :    0.080239
  55 H :    0.103409
  56 H :    0.096550
  57 H :    0.084442
  58 H :    0.080947
  59 H :    0.090815
  60 C :   -0.130053
  61 C :   -0.177544
  62 C :   -0.170943
  63 C :   -0.164803
  64 C :   -0.182052
  65 H :    0.050298
  66 H :    0.087911
  67 H :    0.084262
  68 H :    0.078465
  69 H :    0.084058
  70 H :    0.084308
  71 H :    0.086352
  72 H :    0.089353
  73 H :    0.095908
  74 H :    0.083519
  75 C :   -0.194438
  76 C :   -0.150638
  77 C :   -0.144420
  78 C :   -0.169886
  79 C :   -0.194008
  80 H :    0.088420
  81 H :    0.085121
  82 H :    0.089409
  83 H :    0.085303
  84 H :    0.087490
  85 H :    0.077412
  86 H :    0.088192
  87 H :    0.079409
  88 H :    0.078353
  89 H :    0.092963
Sum of atomic charges:    0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.248114
   1 C :   -0.238757
   2 C :   -0.225649
   3 C :   -0.237770
   4 C :   -0.244805
   5 H :    0.126985
   6 H :    0.116157
   7 H :    0.119441
   8 H :    0.117138
   9 H :    0.103346
  10 H :    0.117308
  11 H :    0.119413
  12 H :    0.131338
  13 H :    0.129716
  14 H :    0.119540
  15 C :   -0.259874
  16 C :   -0.229950
  17 C :   -0.237038
  18 C :   -0.238057
  19 C :   -0.241717
  20 H :    0.123132
  21 H :    0.116262
  22 H :    0.115374
  23 H :    0.127145
  24 H :    0.126585
  25 H :    0.112310
  26 H :    0.122906
  27 H :    0.112034
  28 H :    0.116168
  29 H :    0.120832
  30 C :   -0.224165
  31 C :   -0.242481
  32 C :   -0.253547
  33 C :   -0.241211
  34 C :   -0.252965
  35 H :    0.117630
  36 H :    0.122647
  37 H :    0.119158
  38 H :    0.125720
  39 H :    0.120718
  40 H :    0.121789
  41 H :    0.116764
  42 H :    0.123928
  43 H :    0.126973
  44 H :    0.119864
  45 C :   -0.247437
  46 C :   -0.248128
  47 C :   -0.241576
  48 C :   -0.221184
  49 C :   -0.234543
  50 H :    0.117943
  51 H :    0.117067
  52 H :    0.126380
  53 H :    0.120354
  54 H :    0.129802
  55 H :    0.119048
  56 H :    0.118424
  57 H :    0.111817
  58 H :    0.114225
  59 H :    0.118014
  60 C :   -0.233991
  61 C :   -0.250647
  62 C :   -0.240306
  63 C :   -0.237136
  64 C :   -0.239257
  65 H :    0.123978
  66 H :    0.118082
  67 H :    0.108799
  68 H :    0.122164
  69 H :    0.120571
  70 H :    0.125189
  71 H :    0.119949
  72 H :    0.120803
  73 H :    0.121599
  74 H :    0.126759
  75 C :   -0.254854
  76 C :   -0.258482
  77 C :   -0.246665
  78 C :   -0.260516
  79 C :   -0.252727
  80 H :    0.126703
  81 H :    0.125176
  82 H :    0.123717
  83 H :    0.131936
  84 H :    0.118989
  85 H :    0.138511
  86 H :    0.126829
  87 H :    0.129931
  88 H :    0.132534
  89 H :    0.119930

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.785284  s :     2.785284
      pz      :     0.993071  p :     3.003986
      px      :     1.017397
      py      :     0.993518
      dz2     :     0.092039  d :     0.414466
      dxz     :     0.085959
      dyz     :     0.076274
      dx2y2   :     0.064191
      dxy     :     0.096004
      f0      :     0.006951  f :     0.044378
      f+1     :     0.006296
      f-1     :     0.007816
      f+2     :     0.008210
      f-2     :     0.003506
      f+3     :     0.004673
      f-3     :     0.006926
  1 C s       :     2.792685  s :     2.792685
      pz      :     0.990464  p :     3.013017
      px      :     1.018830
      py      :     1.003723
      dz2     :     0.091098  d :     0.391814
      dxz     :     0.072683
      dyz     :     0.100623
      dx2y2   :     0.085227
      dxy     :     0.042183
      f0      :     0.007589  f :     0.041240
      f+1     :     0.006589
      f-1     :     0.005727
      f+2     :     0.005192
      f-2     :     0.009103
      f+3     :     0.004899
      f-3     :     0.002141
  2 C s       :     2.801175  s :     2.801175
      pz      :     0.989764  p :     3.009418
      px      :     1.034090
      py      :     0.985564
      dz2     :     0.053256  d :     0.376880
      dxz     :     0.101604
      dyz     :     0.091988
      dx2y2   :     0.064243
      dxy     :     0.065789
      f0      :     0.005326  f :     0.038176
      f+1     :     0.003856
      f-1     :     0.008822
      f+2     :     0.005782
      f-2     :     0.005486
      f+3     :     0.003440
      f-3     :     0.005466
  3 C s       :     2.790640  s :     2.790640
      pz      :     0.997442  p :     3.005722
      px      :     1.013225
      py      :     0.995055
      dz2     :     0.104483  d :     0.399167
      dxz     :     0.066926
      dyz     :     0.097061
      dx2y2   :     0.037163
      dxy     :     0.093535
      f0      :     0.006911  f :     0.042241
      f+1     :     0.006418
      f-1     :     0.008233
      f+2     :     0.007802
      f-2     :     0.004982
      f+3     :     0.002613
      f-3     :     0.005282
  4 C s       :     2.787301  s :     2.787301
      pz      :     1.000150  p :     3.003197
      px      :     1.006863
      py      :     0.996183
      dz2     :     0.083608  d :     0.410023
      dxz     :     0.070252
      dyz     :     0.107135
      dx2y2   :     0.088420
      dxy     :     0.060607
      f0      :     0.008113  f :     0.044284
      f+1     :     0.005889
      f-1     :     0.007118
      f+2     :     0.004264
      f-2     :     0.007487
      f+3     :     0.006573
      f-3     :     0.004840
  5 H s       :     0.815384  s :     0.815384
      pz      :     0.024871  p :     0.057631
      px      :     0.020833
      py      :     0.011926
  6 H s       :     0.814535  s :     0.814535
      pz      :     0.015759  p :     0.069308
      px      :     0.027345
      py      :     0.026204
  7 H s       :     0.809072  s :     0.809072
      pz      :     0.021647  p :     0.071487
      px      :     0.018842
      py      :     0.030998
  8 H s       :     0.819140  s :     0.819140
      pz      :     0.012889  p :     0.063722
      px      :     0.036804
      py      :     0.014029
  9 H s       :     0.822266  s :     0.822266
      pz      :     0.022940  p :     0.074388
      px      :     0.030319
      py      :     0.021129
 10 H s       :     0.818117  s :     0.818117
      pz      :     0.025608  p :     0.064574
      px      :     0.025463
      py      :     0.013503
 11 H s       :     0.812079  s :     0.812079
      pz      :     0.017519  p :     0.068508
      px      :     0.032636
      py      :     0.018353
 12 H s       :     0.808619  s :     0.808619
      pz      :     0.011861  p :     0.060043
      px      :     0.027275
      py      :     0.020906
 13 H s       :     0.811929  s :     0.811929
      pz      :     0.012712  p :     0.058354
      px      :     0.033139
      py      :     0.012502
 14 H s       :     0.814289  s :     0.814289
      pz      :     0.025310  p :     0.066171
      px      :     0.020356
      py      :     0.020505
 15 C s       :     2.773622  s :     2.773622
      pz      :     1.008350  p :     3.015491
      px      :     0.989144
      py      :     1.017997
      dz2     :     0.108166  d :     0.425338
      dxz     :     0.090067
      dyz     :     0.044743
      dx2y2   :     0.098348
      dxy     :     0.084014
      f0      :     0.005346  f :     0.045423
      f+1     :     0.007998
      f-1     :     0.005626
      f+2     :     0.007500
      f-2     :     0.005293
      f+3     :     0.006688
      f-3     :     0.006971
 16 C s       :     2.790009  s :     2.790009
      pz      :     0.998152  p :     2.997021
      px      :     0.985545
      py      :     1.013323
      dz2     :     0.096562  d :     0.400648
      dxz     :     0.075349
      dyz     :     0.061410
      dx2y2   :     0.073244
      dxy     :     0.094084
      f0      :     0.005074  f :     0.042272
      f+1     :     0.006070
      f-1     :     0.006453
      f+2     :     0.007357
      f-2     :     0.004943
      f+3     :     0.007653
      f-3     :     0.004721
 17 C s       :     2.781902  s :     2.781902
      pz      :     1.002401  p :     3.014049
      px      :     0.996958
      py      :     1.014689
      dz2     :     0.065864  d :     0.397749
      dxz     :     0.099009
      dyz     :     0.080723
      dx2y2   :     0.058593
      dxy     :     0.093560
      f0      :     0.006771  f :     0.043338
      f+1     :     0.006816
      f-1     :     0.004661
      f+2     :     0.006128
      f-2     :     0.006992
      f+3     :     0.006944
      f-3     :     0.005025
 18 C s       :     2.784829  s :     2.784829
      pz      :     1.000535  p :     3.010071
      px      :     0.985560
      py      :     1.023976
      dz2     :     0.112375  d :     0.401512
      dxz     :     0.078527
      dyz     :     0.029708
      dx2y2   :     0.100945
      dxy     :     0.079957
      f0      :     0.005467  f :     0.041645
      f+1     :     0.006065
      f-1     :     0.003802
      f+2     :     0.005828
      f-2     :     0.007208
      f+3     :     0.006376
      f-3     :     0.006898
 19 C s       :     2.770455  s :     2.770455
      pz      :     1.009173  p :     3.009428
      px      :     0.989290
      py      :     1.010965
      dz2     :     0.067577  d :     0.416091
      dxz     :     0.101448
      dyz     :     0.086723
      dx2y2   :     0.054140
      dxy     :     0.106204
      f0      :     0.007367  f :     0.045743
      f+1     :     0.006133
      f-1     :     0.005530
      f+2     :     0.006842
      f-2     :     0.007343
      f+3     :     0.006169
      f-3     :     0.006358
 20 H s       :     0.813902  s :     0.813902
      pz      :     0.032616  p :     0.062966
      px      :     0.015486
      py      :     0.014864
 21 H s       :     0.816014  s :     0.816014
      pz      :     0.016603  p :     0.067724
      px      :     0.017218
      py      :     0.033903
 22 H s       :     0.816994  s :     0.816994
      pz      :     0.015421  p :     0.067632
      px      :     0.020878
      py      :     0.031332
 23 H s       :     0.814631  s :     0.814631
      pz      :     0.030539  p :     0.058224
      px      :     0.012663
      py      :     0.015023
 24 H s       :     0.812527  s :     0.812527
      pz      :     0.023154  p :     0.060888
      px      :     0.018978
      py      :     0.018756
 25 H s       :     0.817061  s :     0.817061
      pz      :     0.019533  p :     0.070629
      px      :     0.021476
      py      :     0.029620
 26 H s       :     0.816713  s :     0.816713
      pz      :     0.035097  p :     0.060381
      px      :     0.011425
      py      :     0.013860
 27 H s       :     0.816849  s :     0.816849
      pz      :     0.016825  p :     0.071116
      px      :     0.017083
      py      :     0.037209
 28 H s       :     0.812870  s :     0.812870
      pz      :     0.026528  p :     0.070962
      px      :     0.021226
      py      :     0.023208
 29 H s       :     0.815130  s :     0.815130
      pz      :     0.017373  p :     0.064039
      px      :     0.023232
      py      :     0.023434
 30 C s       :     2.786060  s :     2.786060
      pz      :     0.988035  p :     3.000411
      px      :     0.990862
      py      :     1.021514
      dz2     :     0.063567  d :     0.395657
      dxz     :     0.093502
      dyz     :     0.095619
      dx2y2   :     0.072247
      dxy     :     0.070723
      f0      :     0.005878  f :     0.042037
      f+1     :     0.009044
      f-1     :     0.004428
      f+2     :     0.005734
      f-2     :     0.005975
      f+3     :     0.006719
      f-3     :     0.004259
 31 C s       :     2.776213  s :     2.776213
      pz      :     1.002559  p :     3.001473
      px      :     0.989310
      py      :     1.009603
      dz2     :     0.110191  d :     0.419265
      dxz     :     0.101130
      dyz     :     0.066146
      dx2y2   :     0.052390
      dxy     :     0.089408
      f0      :     0.007153  f :     0.045530
      f+1     :     0.009227
      f-1     :     0.008522
      f+2     :     0.006814
      f-2     :     0.006007
      f+3     :     0.003278
      f-3     :     0.004529
 32 C s       :     2.771397  s :     2.771397
      pz      :     0.997771  p :     3.004777
      px      :     0.995612
      py      :     1.011395
      dz2     :     0.093614  d :     0.431263
      dxz     :     0.116259
      dyz     :     0.074365
      dx2y2   :     0.080831
      dxy     :     0.066193
      f0      :     0.009873  f :     0.046110
      f+1     :     0.007142
      f-1     :     0.006522
      f+2     :     0.005492
      f-2     :     0.006292
      f+3     :     0.006101
      f-3     :     0.004689
 33 C s       :     2.774430  s :     2.774430
      pz      :     1.003029  p :     2.998027
      px      :     0.984724
      py      :     1.010274
      dz2     :     0.086226  d :     0.422935
      dxz     :     0.111977
      dyz     :     0.076914
      dx2y2   :     0.084625
      dxy     :     0.063193
      f0      :     0.009296  f :     0.045820
      f+1     :     0.006739
      f-1     :     0.007229
      f+2     :     0.005415
      f-2     :     0.006395
      f+3     :     0.005567
      f-3     :     0.005180
 34 C s       :     2.775522  s :     2.775522
      pz      :     1.006703  p :     3.005068
      px      :     0.997110
      py      :     1.001255
      dz2     :     0.111000  d :     0.425349
      dxz     :     0.090710
      dyz     :     0.076468
      dx2y2   :     0.073232
      dxy     :     0.073938
      f0      :     0.007563  f :     0.047027
      f+1     :     0.010984
      f-1     :     0.007890
      f+2     :     0.006448
      f-2     :     0.005234
      f+3     :     0.003077
      f-3     :     0.005832
 35 H s       :     0.814965  s :     0.814965
      pz      :     0.019517  p :     0.067405
      px      :     0.016560
      py      :     0.031329
 36 H s       :     0.814749  s :     0.814749
      pz      :     0.025601  p :     0.062604
      px      :     0.014099
      py      :     0.022903
 37 H s       :     0.815220  s :     0.815220
      pz      :     0.013853  p :     0.065622
      px      :     0.029005
      py      :     0.022763
 38 H s       :     0.812114  s :     0.812114
      pz      :     0.013708  p :     0.062166
      px      :     0.014960
      py      :     0.033498
 39 H s       :     0.815630  s :     0.815630
      pz      :     0.026052  p :     0.063652
      px      :     0.021649
      py      :     0.015951
 40 H s       :     0.811883  s :     0.811883
      pz      :     0.016485  p :     0.066328
      px      :     0.016206
      py      :     0.033637
 41 H s       :     0.815304  s :     0.815304
      pz      :     0.016864  p :     0.067932
      px      :     0.016252
      py      :     0.034816
 42 H s       :     0.814031  s :     0.814031
      pz      :     0.020093  p :     0.062041
      px      :     0.026022
      py      :     0.015926
 43 H s       :     0.814665  s :     0.814665
      pz      :     0.013633  p :     0.058362
      px      :     0.012560
      py      :     0.032168
 44 H s       :     0.813070  s :     0.813070
      pz      :     0.014774  p :     0.067066
      px      :     0.031708
      py      :     0.020584
 45 C s       :     2.773661  s :     2.773661
      pz      :     1.002187  p :     3.011654
      px      :     1.006565
      py      :     1.002901
      dz2     :     0.087190  d :     0.416930
      dxz     :     0.111408
      dyz     :     0.067047
      dx2y2   :     0.073743
      dxy     :     0.077542
      f0      :     0.007948  f :     0.045192
      f+1     :     0.005746
      f-1     :     0.008228
      f+2     :     0.006605
      f-2     :     0.005094
      f+3     :     0.007306
      f-3     :     0.004265
 46 C s       :     2.786352  s :     2.786352
      pz      :     0.993902  p :     2.991537
      px      :     1.001432
      py      :     0.996202
      dz2     :     0.102953  d :     0.424904
      dxz     :     0.045517
      dyz     :     0.099710
      dx2y2   :     0.083642
      dxy     :     0.093081
      f0      :     0.005528  f :     0.045335
      f+1     :     0.005850
      f-1     :     0.007997
      f+2     :     0.004718
      f-2     :     0.007940
      f+3     :     0.004792
      f-3     :     0.008509
 47 C s       :     2.783115  s :     2.783115
      pz      :     0.999246  p :     3.008580
      px      :     1.005823
      py      :     1.003511
      dz2     :     0.081460  d :     0.405859
      dxz     :     0.084310
      dyz     :     0.097620
      dx2y2   :     0.068867
      dxy     :     0.073602
      f0      :     0.009644  f :     0.044023
      f+1     :     0.004083
      f-1     :     0.006266
      f+2     :     0.006390
      f-2     :     0.008091
      f+3     :     0.005046
      f-3     :     0.004502
 48 C s       :     2.785117  s :     2.785117
      pz      :     1.004144  p :     3.009729
      px      :     1.012636
      py      :     0.992950
      dz2     :     0.085921  d :     0.385519
      dxz     :     0.074188
      dyz     :     0.068650
      dx2y2   :     0.066893
      dxy     :     0.089867
      f0      :     0.004682  f :     0.040819
      f+1     :     0.006690
      f-1     :     0.006069
      f+2     :     0.007451
      f-2     :     0.004652
      f+3     :     0.003865
      f-3     :     0.007410
 49 C s       :     2.774745  s :     2.774745
      pz      :     0.999447  p :     3.006622
      px      :     1.019544
      py      :     0.987631
      dz2     :     0.093742  d :     0.409216
      dxz     :     0.059637
      dyz     :     0.113550
      dx2y2   :     0.093038
      dxy     :     0.049250
      f0      :     0.007619  f :     0.043960
      f+1     :     0.007801
      f-1     :     0.007487
      f+2     :     0.004321
      f-2     :     0.006778
      f+3     :     0.006435
      f-3     :     0.003519
 50 H s       :     0.813678  s :     0.813678
      pz      :     0.015847  p :     0.068379
      px      :     0.021075
      py      :     0.031458
 51 H s       :     0.818011  s :     0.818011
      pz      :     0.023506  p :     0.064923
      px      :     0.027108
      py      :     0.014308
 52 H s       :     0.815950  s :     0.815950
      pz      :     0.028676  p :     0.057670
      px      :     0.012545
      py      :     0.016448
 53 H s       :     0.816910  s :     0.816910
      pz      :     0.013035  p :     0.062736
      px      :     0.032229
      py      :     0.017472
 54 H s       :     0.807363  s :     0.807363
      pz      :     0.018810  p :     0.062835
      px      :     0.017216
      py      :     0.026808
 55 H s       :     0.815378  s :     0.815378
      pz      :     0.015976  p :     0.065575
      px      :     0.032993
      py      :     0.016606
 56 H s       :     0.816172  s :     0.816172
      pz      :     0.015482  p :     0.065404
      px      :     0.030016
      py      :     0.019906
 57 H s       :     0.815928  s :     0.815928
      pz      :     0.034305  p :     0.072255
      px      :     0.020273
      py      :     0.017677
 58 H s       :     0.815018  s :     0.815018
      pz      :     0.016239  p :     0.070757
      px      :     0.038363
      py      :     0.016154
 59 H s       :     0.816232  s :     0.816232
      pz      :     0.021622  p :     0.065755
      px      :     0.016913
      py      :     0.027219
 60 C s       :     2.781495  s :     2.781495
      pz      :     1.002447  p :     3.007105
      px      :     1.005997
      py      :     0.998661
      dz2     :     0.085772  d :     0.401977
      dxz     :     0.067918
      dyz     :     0.099104
      dx2y2   :     0.104403
      dxy     :     0.044781
      f0      :     0.007950  f :     0.043414
      f+1     :     0.006919
      f-1     :     0.005377
      f+2     :     0.005938
      f-2     :     0.006991
      f+3     :     0.005075
      f-3     :     0.005164
 61 C s       :     2.763637  s :     2.763637
      pz      :     0.989587  p :     3.008641
      px      :     1.009508
      py      :     1.009547
      dz2     :     0.093399  d :     0.430767
      dxz     :     0.106008
      dyz     :     0.062575
      dx2y2   :     0.077710
      dxy     :     0.091075
      f0      :     0.006597  f :     0.047602
      f+1     :     0.007058
      f-1     :     0.007687
      f+2     :     0.006529
      f-2     :     0.006198
      f+3     :     0.008020
      f-3     :     0.005513
 62 C s       :     2.784009  s :     2.784009
      pz      :     0.987462  p :     2.999296
      px      :     1.013135
      py      :     0.998699
      dz2     :     0.093774  d :     0.411645
      dxz     :     0.041360
      dyz     :     0.100870
      dx2y2   :     0.087455
      dxy     :     0.088186
      f0      :     0.005625  f :     0.045356
      f+1     :     0.005809
      f-1     :     0.007073
      f+2     :     0.003903
      f-2     :     0.008700
      f+3     :     0.004803
      f-3     :     0.009442
 63 C s       :     2.785126  s :     2.785126
      pz      :     0.997224  p :     3.006696
      px      :     1.009954
      py      :     0.999518
      dz2     :     0.084883  d :     0.402325
      dxz     :     0.079570
      dyz     :     0.091880
      dx2y2   :     0.056960
      dxy     :     0.089032
      f0      :     0.008078  f :     0.042989
      f+1     :     0.004295
      f-1     :     0.006618
      f+2     :     0.007844
      f-2     :     0.006421
      f+3     :     0.005512
      f-3     :     0.004221
 64 C s       :     2.799080  s :     2.799080
      pz      :     0.997935  p :     2.996267
      px      :     1.002475
      py      :     0.995856
      dz2     :     0.067249  d :     0.401310
      dxz     :     0.094589
      dyz     :     0.089199
      dx2y2   :     0.059782
      dxy     :     0.090492
      f0      :     0.004953  f :     0.042600
      f+1     :     0.006092
      f-1     :     0.007914
      f+2     :     0.006736
      f-2     :     0.005805
      f+3     :     0.003475
      f-3     :     0.007625
 65 H s       :     0.811168  s :     0.811168
      pz      :     0.014266  p :     0.064854
      px      :     0.035867
      py      :     0.014721
 66 H s       :     0.814510  s :     0.814510
      pz      :     0.019081  p :     0.067409
      px      :     0.014870
      py      :     0.033458
 67 H s       :     0.817036  s :     0.817036
      pz      :     0.017460  p :     0.074165
      px      :     0.023519
      py      :     0.033186
 68 H s       :     0.813853  s :     0.813853
      pz      :     0.027284  p :     0.063983
      px      :     0.022237
      py      :     0.014462
 69 H s       :     0.813453  s :     0.813453
      pz      :     0.013634  p :     0.065975
      px      :     0.033433
      py      :     0.018909
 70 H s       :     0.814390  s :     0.814390
      pz      :     0.030296  p :     0.060420
      px      :     0.013186
      py      :     0.016938
 71 H s       :     0.813430  s :     0.813430
      pz      :     0.017100  p :     0.066621
      px      :     0.033344
      py      :     0.016177
 72 H s       :     0.813769  s :     0.813769
      pz      :     0.015861  p :     0.065428
      px      :     0.021237
      py      :     0.028330
 73 H s       :     0.817471  s :     0.817471
      pz      :     0.027052  p :     0.060930
      px      :     0.019929
      py      :     0.013949
 74 H s       :     0.815510  s :     0.815510
      pz      :     0.013257  p :     0.057730
      px      :     0.025364
      py      :     0.019109
 75 C s       :     2.764258  s :     2.764258
      pz      :     0.993897  p :     3.001973
      px      :     1.001657
      py      :     1.006419
      dz2     :     0.089336  d :     0.440105
      dxz     :     0.085201
      dyz     :     0.086059
      dx2y2   :     0.071293
      dxy     :     0.108216
      f0      :     0.004549  f :     0.048518
      f+1     :     0.007581
      f-1     :     0.007844
      f+2     :     0.008975
      f-2     :     0.006100
      f+3     :     0.005249
      f-3     :     0.008220
 76 C s       :     2.757306  s :     2.757306
      pz      :     1.008096  p :     2.999071
      px      :     0.992498
      py      :     0.998477
      dz2     :     0.083472  d :     0.451241
      dxz     :     0.069865
      dyz     :     0.121419
      dx2y2   :     0.118929
      dxy     :     0.057554
      f0      :     0.008180  f :     0.050863
      f+1     :     0.006138
      f-1     :     0.007940
      f+2     :     0.007368
      f-2     :     0.007202
      f+3     :     0.008270
      f-3     :     0.005765
 77 C s       :     2.770960  s :     2.770960
      pz      :     0.986203  p :     2.985981
      px      :     0.996642
      py      :     1.003137
      dz2     :     0.089035  d :     0.439180
      dxz     :     0.101062
      dyz     :     0.072168
      dx2y2   :     0.070364
      dxy     :     0.106552
      f0      :     0.006154  f :     0.050543
      f+1     :     0.007367
      f-1     :     0.007737
      f+2     :     0.008580
      f-2     :     0.006659
      f+3     :     0.006528
      f-3     :     0.007519
 78 C s       :     2.771509  s :     2.771509
      pz      :     0.995396  p :     2.991868
      px      :     0.990593
      py      :     1.005879
      dz2     :     0.108114  d :     0.446549
      dxz     :     0.056357
      dyz     :     0.093761
      dx2y2   :     0.103352
      dxy     :     0.084966
      f0      :     0.005996  f :     0.050590
      f+1     :     0.007267
      f-1     :     0.007505
      f+2     :     0.004608
      f-2     :     0.010084
      f+3     :     0.006571
      f-3     :     0.008559
 79 C s       :     2.768263  s :     2.768263
      pz      :     1.006376  p :     3.002560
      px      :     0.996581
      py      :     0.999604
      dz2     :     0.082060  d :     0.433440
      dxz     :     0.088844
      dyz     :     0.101391
      dx2y2   :     0.085087
      dxy     :     0.076057
      f0      :     0.010110  f :     0.048464
      f+1     :     0.003932
      f-1     :     0.007045
      f+2     :     0.008880
      f-2     :     0.007180
      f+3     :     0.006054
      f-3     :     0.005262
 80 H s       :     0.811635  s :     0.811635
      pz      :     0.014561  p :     0.061661
      px      :     0.024649
      py      :     0.022452
 81 H s       :     0.808447  s :     0.808447
      pz      :     0.031035  p :     0.066377
      px      :     0.021532
      py      :     0.013810
 82 H s       :     0.810681  s :     0.810681
      pz      :     0.023644  p :     0.065602
      px      :     0.014896
      py      :     0.027062
 83 H s       :     0.808287  s :     0.808287
      pz      :     0.013928  p :     0.059777
      px      :     0.032987
      py      :     0.012862
 84 H s       :     0.812501  s :     0.812501
      pz      :     0.015320  p :     0.068510
      px      :     0.025073
      py      :     0.028117
 85 H s       :     0.808104  s :     0.808104
      pz      :     0.023809  p :     0.053385
      px      :     0.018953
      py      :     0.010622
 86 H s       :     0.814422  s :     0.814422
      pz      :     0.011944  p :     0.058749
      px      :     0.032834
      py      :     0.013971
 87 H s       :     0.808611  s :     0.808611
      pz      :     0.030542  p :     0.061458
      px      :     0.016243
      py      :     0.014672
 88 H s       :     0.807350  s :     0.807350
      pz      :     0.016100  p :     0.060117
      px      :     0.030263
      py      :     0.013753
 89 H s       :     0.813279  s :     0.813279
      pz      :     0.018961  p :     0.066791
      px      :     0.017069
      py      :     0.030761


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1953     6.0000    -0.1953     4.0000     3.6740     0.3260
  1 C      6.1035     6.0000    -0.1035     3.9199     3.5896     0.3304
  2 C      6.2437     6.0000    -0.2437     4.0098     3.6728     0.3370
  3 C      6.1135     6.0000    -0.1135     3.9826     3.6598     0.3227
  4 C      6.1962     6.0000    -0.1962     4.0289     3.7058     0.3231
  5 H      0.9163     1.0000     0.0837     0.9871     0.9321     0.0550
  6 H      0.9057     1.0000     0.0943     0.9793     0.9292     0.0501
  7 H      0.9742     1.0000     0.0258     1.0282     0.9726     0.0556
  8 H      0.9035     1.0000     0.0965     0.9838     0.9318     0.0520
  9 H      0.9142     1.0000     0.0858     0.9837     0.9321     0.0516
 10 H      0.9053     1.0000     0.0947     0.9871     0.9342     0.0529
 11 H      0.9144     1.0000     0.0856     0.9915     0.9408     0.0507
 12 H      0.9037     1.0000     0.0963     0.9857     0.9330     0.0527
 13 H      0.9078     1.0000     0.0922     0.9820     0.9280     0.0540
 14 H      0.9081     1.0000     0.0919     0.9871     0.9364     0.0507
 15 C      6.2243     6.0000    -0.2243     3.9933     3.6663     0.3270
 16 C      6.1642     6.0000    -0.1642     4.0025     3.6749     0.3276
 17 C      6.1700     6.0000    -0.1700     4.0078     3.6806     0.3272
 18 C      6.1840     6.0000    -0.1840     3.9708     3.6367     0.3341
 19 C      6.1850     6.0000    -0.1850     4.0029     3.6831     0.3198
 20 H      0.9096     1.0000     0.0904     0.9826     0.9290     0.0536
 21 H      0.9124     1.0000     0.0876     0.9780     0.9252     0.0528
 22 H      0.9113     1.0000     0.0887     0.9861     0.9340     0.0521
 23 H      0.9062     1.0000     0.0938     0.9817     0.9277     0.0540
 24 H      0.9032     1.0000     0.0968     0.9734     0.9205     0.0530
 25 H      0.8914     1.0000     0.1086     0.9837     0.9340     0.0497
 26 H      0.8965     1.0000     0.1035     0.9757     0.9221     0.0536
 27 H      0.9137     1.0000     0.0863     0.9829     0.9301     0.0528
 28 H      0.9115     1.0000     0.0885     0.9851     0.9349     0.0502
 29 H      0.9090     1.0000     0.0910     0.9802     0.9287     0.0515
 30 C      6.1791     6.0000    -0.1791     4.0256     3.7025     0.3231
 31 C      6.1467     6.0000    -0.1467     3.9956     3.6780     0.3176
 32 C      6.1972     6.0000    -0.1972     4.0075     3.6871     0.3204
 33 C      6.1579     6.0000    -0.1579     4.0004     3.6820     0.3184
 34 C      6.1768     6.0000    -0.1768     3.9762     3.6551     0.3211
 35 H      0.9074     1.0000     0.0926     0.9847     0.9341     0.0507
 36 H      0.9096     1.0000     0.0904     0.9869     0.9344     0.0525
 37 H      0.9085     1.0000     0.0915     0.9838     0.9330     0.0508
 38 H      0.9189     1.0000     0.0811     0.9865     0.9338     0.0527
 39 H      0.9057     1.0000     0.0943     0.9854     0.9334     0.0520
 40 H      0.9207     1.0000     0.0793     0.9827     0.9302     0.0525
 41 H      0.9186     1.0000     0.0814     0.9867     0.9361     0.0506
 42 H      0.9156     1.0000     0.0844     0.9841     0.9314     0.0527
 43 H      0.9141     1.0000     0.0859     0.9816     0.9275     0.0542
 44 H      0.9231     1.0000     0.0769     0.9942     0.9427     0.0515
 45 C      6.1889     6.0000    -0.1889     3.9823     3.6613     0.3210
 46 C      6.1647     6.0000    -0.1647     3.9938     3.6690     0.3248
 47 C      6.1631     6.0000    -0.1631     3.9954     3.6754     0.3200
 48 C      6.1849     6.0000    -0.1849     4.0184     3.6964     0.3220
 49 C      6.1619     6.0000    -0.1619     3.9947     3.6753     0.3194
 50 H      0.9161     1.0000     0.0839     0.9868     0.9356     0.0512
 51 H      0.9228     1.0000     0.0772     0.9912     0.9380     0.0532
 52 H      0.9183     1.0000     0.0817     0.9827     0.9277     0.0551
 53 H      0.9158     1.0000     0.0842     0.9839     0.9313     0.0526
 54 H      0.9198     1.0000     0.0802     0.9871     0.9335     0.0536
 55 H      0.8966     1.0000     0.1034     0.9828     0.9327     0.0501
 56 H      0.9034     1.0000     0.0966     0.9824     0.9313     0.0511
 57 H      0.9156     1.0000     0.0844     0.9919     0.9417     0.0501
 58 H      0.9191     1.0000     0.0809     0.9889     0.9384     0.0505
 59 H      0.9092     1.0000     0.0908     0.9822     0.9309     0.0512
 60 C      6.1301     6.0000    -0.1301     3.9717     3.6514     0.3203
 61 C      6.1775     6.0000    -0.1775     3.9959     3.6794     0.3165
 62 C      6.1709     6.0000    -0.1709     3.9918     3.6696     0.3221
 63 C      6.1648     6.0000    -0.1648     4.0110     3.6907     0.3203
 64 C      6.1821     6.0000    -0.1821     4.0026     3.6744     0.3282
 65 H      0.9497     1.0000     0.0503     1.0100     0.9553     0.0547
 66 H      0.9121     1.0000     0.0879     0.9898     0.9390     0.0508
 67 H      0.9157     1.0000     0.0843     0.9881     0.9394     0.0486
 68 H      0.9215     1.0000     0.0785     0.9829     0.9303     0.0526
 69 H      0.9159     1.0000     0.0841     0.9868     0.9353     0.0514
 70 H      0.9157     1.0000     0.0843     0.9864     0.9333     0.0532
 71 H      0.9136     1.0000     0.0864     0.9901     0.9389     0.0512
 72 H      0.9106     1.0000     0.0894     0.9850     0.9340     0.0510
 73 H      0.9041     1.0000     0.0959     0.9820     0.9294     0.0526
 74 H      0.9165     1.0000     0.0835     0.9845     0.9298     0.0547
 75 C      6.1944     6.0000    -0.1944     3.9869     3.6664     0.3205
 76 C      6.1506     6.0000    -0.1506     4.0115     3.6981     0.3134
 77 C      6.1444     6.0000    -0.1444     4.0040     3.6866     0.3174
 78 C      6.1699     6.0000    -0.1699     3.9930     3.6718     0.3211
 79 C      6.1940     6.0000    -0.1940     3.9863     3.6642     0.3221
 80 H      0.9116     1.0000     0.0884     0.9863     0.9329     0.0534
 81 H      0.9149     1.0000     0.0851     0.9829     0.9302     0.0527
 82 H      0.9106     1.0000     0.0894     0.9882     0.9374     0.0508
 83 H      0.9147     1.0000     0.0853     0.9826     0.9293     0.0533
 84 H      0.9125     1.0000     0.0875     0.9873     0.9378     0.0495
 85 H      0.9226     1.0000     0.0774     0.9845     0.9282     0.0563
 86 H      0.9118     1.0000     0.0882     0.9831     0.9295     0.0536
 87 H      0.9206     1.0000     0.0794     0.9845     0.9305     0.0540
 88 H      0.9216     1.0000     0.0784     0.9890     0.9344     0.0546
 89 H      0.9070     1.0000     0.0930     0.9837     0.9330     0.0507

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8891 B(  0-C ,  4-C ) :   0.9058 B(  0-C ,  5-H ) :   0.9483 
B(  0-C ,  6-H ) :   0.9544 B(  1-C ,  2-C ) :   0.8777 B(  1-C ,  7-H ) :   0.9591 
B(  1-C ,  8-H ) :   0.9400 B(  2-C ,  3-C ) :   0.9044 B(  2-C ,  9-H ) :   0.9539 
B(  2-C , 10-H ) :   0.9426 B(  3-C ,  4-C ) :   0.9184 B(  3-C , 11-H ) :   0.9483 
B(  3-C , 12-H ) :   0.9399 B(  4-C , 13-H ) :   0.9473 B(  4-C , 14-H ) :   0.9528 
B( 15-C , 16-C ) :   0.8962 B( 15-C , 19-C ) :   0.9142 B( 15-C , 20-H ) :   0.9562 
B( 15-C , 21-H ) :   0.9521 B( 16-C , 17-C ) :   0.9217 B( 16-C , 22-H ) :   0.9547 
B( 16-C , 23-H ) :   0.9469 B( 17-C , 18-C ) :   0.8950 B( 17-C , 24-H ) :   0.9398 
B( 17-C , 25-H ) :   0.9499 B( 18-C , 19-C ) :   0.8911 B( 18-C , 26-H ) :   0.9504 
B( 18-C , 27-H ) :   0.9578 B( 19-C , 28-H ) :   0.9569 B( 19-C , 29-H ) :   0.9500 
B( 30-C , 31-C ) :   0.9158 B( 30-C , 34-C ) :   0.8982 B( 30-C , 35-H ) :   0.9547 
B( 30-C , 36-H ) :   0.9499 B( 31-C , 32-C ) :   0.9076 B( 31-C , 37-H ) :   0.9450 
B( 31-C , 38-H ) :   0.9520 B( 32-C , 33-C ) :   0.9086 B( 32-C , 39-H ) :   0.9479 
B( 32-C , 40-H ) :   0.9575 B( 33-C , 34-C ) :   0.9051 B( 33-C , 41-H ) :   0.9531 
B( 33-C , 42-H ) :   0.9493 B( 34-C , 43-H ) :   0.9463 B( 34-C , 44-H ) :   0.9554 
B( 45-C , 46-C ) :   0.8995 B( 45-C , 49-C ) :   0.8990 B( 45-C , 50-H ) :   0.9537 
B( 45-C , 51-H ) :   0.9507 B( 46-C , 47-C ) :   0.9093 B( 46-C , 52-H ) :   0.9481 
B( 46-C , 53-H ) :   0.9493 B( 47-C , 48-C ) :   0.9037 B( 47-C , 54-H ) :   0.9535 
B( 47-C , 55-H ) :   0.9456 B( 48-C , 49-C ) :   0.9067 B( 48-C , 56-H ) :   0.9484 
B( 48-C , 57-H ) :   0.9570 B( 49-C , 58-H ) :   0.9592 B( 49-C , 59-H ) :   0.9518 
B( 60-C , 61-C ) :   0.8973 B( 60-C , 64-C ) :   0.8955 B( 60-C , 65-H ) :   0.9574 
B( 60-C , 66-H ) :   0.9473 B( 61-C , 62-C ) :   0.8998 B( 61-C , 67-H ) :   0.9608 
B( 61-C , 68-H ) :   0.9529 B( 62-C , 63-C ) :   0.9098 B( 62-C , 69-H ) :   0.9528 
B( 62-C , 70-H ) :   0.9469 B( 63-C , 64-C ) :   0.9139 B( 63-C , 71-H ) :   0.9502 
B( 63-C , 72-H ) :   0.9489 B( 64-C , 73-H ) :   0.9425 B( 64-C , 74-H ) :   0.9497 
B( 75-C , 76-C ) :   0.8971 B( 75-C , 79-C ) :   0.8970 B( 75-C , 80-H ) :   0.9523 
B( 75-C , 81-H ) :   0.9531 B( 76-C , 77-C ) :   0.9233 B( 76-C , 82-H ) :   0.9532 
B( 76-C , 83-H ) :   0.9530 B( 77-C , 78-C ) :   0.9035 B( 77-C , 84-H ) :   0.9494 
B( 77-C , 85-H ) :   0.9500 B( 78-C , 79-C ) :   0.9068 B( 78-C , 86-H ) :   0.9489 
B( 78-C , 87-H ) :   0.9596 B( 79-C , 88-H ) :   0.9483 B( 79-C , 89-H ) :   0.9479 



                *******************************************
                * RELAXED MP2 DENSITY POPULATION ANALYSIS *
                *******************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2re
BaseName (.gbw .S,...)              ... MyMol

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.237606
   1 C :   -0.177655
   2 C :   -0.281088
   3 C :   -0.170695
   4 C :   -0.235180
   5 H :    0.108770
   6 H :    0.117091
   7 H :    0.068756
   8 H :    0.120076
   9 H :    0.110317
  10 H :    0.119342
  11 H :    0.109103
  12 H :    0.116007
  13 H :    0.114335
  14 H :    0.114407
  15 C :   -0.268958
  16 C :   -0.206999
  17 C :   -0.226812
  18 C :   -0.235263
  19 C :   -0.231915
  20 H :    0.117936
  21 H :    0.112816
  22 H :    0.113914
  23 H :    0.113992
  24 H :    0.119651
  25 H :    0.131274
  26 H :    0.126671
  27 H :    0.110510
  28 H :    0.115546
  29 H :    0.114528
  30 C :   -0.225488
  31 C :   -0.203103
  32 C :   -0.243308
  33 C :   -0.205663
  34 C :   -0.230655
  35 H :    0.115959
  36 H :    0.114364
  37 H :    0.114218
  38 H :    0.107093
  39 H :    0.119100
  40 H :    0.106076
  41 H :    0.105917
  42 H :    0.109071
  43 H :    0.110144
  44 H :    0.106339
  45 C :   -0.238918
  46 C :   -0.214652
  47 C :   -0.212355
  48 C :   -0.233661
  49 C :   -0.215276
  50 H :    0.111696
  51 H :    0.104972
  52 H :    0.107661
  53 H :    0.108397
  54 H :    0.105815
  55 H :    0.124006
  56 H :    0.118848
  57 H :    0.110785
  58 H :    0.108481
  59 H :    0.114537
  60 C :   -0.186894
  61 C :   -0.230267
  62 C :   -0.215589
  63 C :   -0.215803
  64 C :   -0.228334
  65 H :    0.081076
  66 H :    0.112050
  67 H :    0.111137
  68 H :    0.105011
  69 H :    0.107998
  70 H :    0.108823
  71 H :    0.111611
  72 H :    0.112735
  73 H :    0.117535
  74 H :    0.108303
  75 C :   -0.247845
  76 C :   -0.208170
  77 C :   -0.195176
  78 C :   -0.214378
  79 C :   -0.246093
  80 H :    0.115394
  81 H :    0.112098
  82 H :    0.115372
  83 H :    0.110975
  84 H :    0.109567
  85 H :    0.102525
  86 H :    0.112484
  87 H :    0.103867
  88 H :    0.108102
  89 H :    0.118618
Sum of atomic charges:    0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.267866
   1 C :   -0.257623
   2 C :   -0.244253
   3 C :   -0.257250
   4 C :   -0.264757
   5 H :    0.138929
   6 H :    0.124906
   7 H :    0.128954
   8 H :    0.126622
   9 H :    0.111176
  10 H :    0.127770
  11 H :    0.128637
  12 H :    0.141504
  13 H :    0.140799
  14 H :    0.128587
  15 C :   -0.279849
  16 C :   -0.249726
  17 C :   -0.256829
  18 C :   -0.257627
  19 C :   -0.261411
  20 H :    0.133885
  21 H :    0.125787
  22 H :    0.124346
  23 H :    0.138134
  24 H :    0.136506
  25 H :    0.120358
  26 H :    0.133828
  27 H :    0.120974
  28 H :    0.124873
  29 H :    0.130549
  30 C :   -0.243764
  31 C :   -0.262122
  32 C :   -0.273093
  33 C :   -0.260856
  34 C :   -0.272912
  35 H :    0.126653
  36 H :    0.132950
  37 H :    0.128298
  38 H :    0.136231
  39 H :    0.131045
  40 H :    0.131512
  41 H :    0.125695
  42 H :    0.134340
  43 H :    0.138046
  44 H :    0.128830
  45 C :   -0.267142
  46 C :   -0.268197
  47 C :   -0.261000
  48 C :   -0.240124
  49 C :   -0.253509
  50 H :    0.127555
  51 H :    0.126199
  52 H :    0.137758
  53 H :    0.130244
  54 H :    0.140155
  55 H :    0.128329
  56 H :    0.127864
  57 H :    0.120696
  58 H :    0.123513
  59 H :    0.127723
  60 C :   -0.253496
  61 C :   -0.270028
  62 C :   -0.259464
  63 C :   -0.256617
  64 C :   -0.259143
  65 H :    0.133207
  66 H :    0.127376
  67 H :    0.117252
  68 H :    0.132574
  69 H :    0.129946
  70 H :    0.135846
  71 H :    0.129699
  72 H :    0.130010
  73 H :    0.131680
  74 H :    0.137982
  75 C :   -0.275267
  76 C :   -0.278842
  77 C :   -0.266454
  78 C :   -0.280503
  79 C :   -0.272993
  80 H :    0.136982
  81 H :    0.134602
  82 H :    0.133663
  83 H :    0.142685
  84 H :    0.127359
  85 H :    0.150463
  86 H :    0.137716
  87 H :    0.140270
  88 H :    0.143707
  89 H :    0.128934

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.791203  s :     2.791203
      pz      :     1.000690  p :     3.028502
      px      :     1.030032
      py      :     0.997779
      dz2     :     0.089166  d :     0.404091
      dxz     :     0.081472
      dyz     :     0.077151
      dx2y2   :     0.062898
      dxy     :     0.093403
      f0      :     0.007032  f :     0.044071
      f+1     :     0.006080
      f-1     :     0.007773
      f+2     :     0.008160
      f-2     :     0.003548
      f+3     :     0.004618
      f-3     :     0.006860
  1 C s       :     2.799355  s :     2.799355
      pz      :     0.992925  p :     3.035684
      px      :     1.030832
      py      :     1.011927
      dz2     :     0.089532  d :     0.381663
      dxz     :     0.071720
      dyz     :     0.097659
      dx2y2   :     0.081980
      dxy     :     0.040771
      f0      :     0.007612  f :     0.040922
      f+1     :     0.006451
      f-1     :     0.005754
      f+2     :     0.005144
      f-2     :     0.009090
      f+3     :     0.004717
      f-3     :     0.002153
  2 C s       :     2.807905  s :     2.807905
      pz      :     0.995876  p :     3.031837
      px      :     1.046840
      py      :     0.989121
      dz2     :     0.053800  d :     0.366631
      dxz     :     0.096290
      dyz     :     0.088664
      dx2y2   :     0.063351
      dxy     :     0.064526
      f0      :     0.005260  f :     0.037880
      f+1     :     0.003803
      f-1     :     0.008935
      f+2     :     0.005675
      f-2     :     0.005378
      f+3     :     0.003422
      f-3     :     0.005407
  3 C s       :     2.796775  s :     2.796775
      pz      :     1.000560  p :     3.030360
      px      :     1.025171
      py      :     1.004629
      dz2     :     0.101522  d :     0.388169
      dxz     :     0.067149
      dyz     :     0.094258
      dx2y2   :     0.035768
      dxy     :     0.089473
      f0      :     0.006886  f :     0.041946
      f+1     :     0.006408
      f-1     :     0.008181
      f+2     :     0.007772
      f-2     :     0.004990
      f+3     :     0.002585
      f-3     :     0.005123
  4 C s       :     2.793352  s :     2.793352
      pz      :     1.006110  p :     3.027933
      px      :     1.021579
      py      :     1.000243
      dz2     :     0.081154  d :     0.399440
      dxz     :     0.068643
      dyz     :     0.105338
      dx2y2   :     0.084065
      dxy     :     0.060241
      f0      :     0.008162  f :     0.044032
      f+1     :     0.005889
      f-1     :     0.006974
      f+2     :     0.004323
      f-2     :     0.007366
      f+3     :     0.006439
      f-3     :     0.004880
  5 H s       :     0.802226  s :     0.802226
      pz      :     0.025179  p :     0.058845
      px      :     0.021179
      py      :     0.012487
  6 H s       :     0.804583  s :     0.804583
      pz      :     0.016386  p :     0.070511
      px      :     0.027655
      py      :     0.026469
  7 H s       :     0.798409  s :     0.798409
      pz      :     0.022011  p :     0.072637
      px      :     0.019362
      py      :     0.031263
  8 H s       :     0.808519  s :     0.808519
      pz      :     0.013482  p :     0.064859
      px      :     0.036738
      py      :     0.014638
  9 H s       :     0.813280  s :     0.813280
      pz      :     0.023323  p :     0.075544
      px      :     0.030611
      py      :     0.021610
 10 H s       :     0.806520  s :     0.806520
      pz      :     0.025907  p :     0.065710
      px      :     0.025703
      py      :     0.014101
 11 H s       :     0.801718  s :     0.801718
      pz      :     0.018067  p :     0.069645
      px      :     0.032572
      py      :     0.019006
 12 H s       :     0.797535  s :     0.797535
      pz      :     0.012405  p :     0.060960
      px      :     0.027298
      py      :     0.021257
 13 H s       :     0.799794  s :     0.799794
      pz      :     0.013265  p :     0.059407
      px      :     0.033156
      py      :     0.012987
 14 H s       :     0.804096  s :     0.804096
      pz      :     0.025588  p :     0.067316
      px      :     0.020765
      py      :     0.020963
 15 C s       :     2.779392  s :     2.779392
      pz      :     1.018942  p :     3.040112
      px      :     0.991836
      py      :     1.029334
      dz2     :     0.104520  d :     0.415215
      dxz     :     0.089269
      dyz     :     0.042910
      dx2y2   :     0.095025
      dxy     :     0.083491
      f0      :     0.005338  f :     0.045129
      f+1     :     0.007826
      f-1     :     0.005578
      f+2     :     0.007561
      f-2     :     0.005243
      f+3     :     0.006553
      f-3     :     0.007030
 16 C s       :     2.796364  s :     2.796364
      pz      :     1.007625  p :     3.020886
      px      :     0.990127
      py      :     1.023133
      dz2     :     0.093321  d :     0.390494
      dxz     :     0.075791
      dyz     :     0.057966
      dx2y2   :     0.071181
      dxy     :     0.092234
      f0      :     0.005102  f :     0.041983
      f+1     :     0.005960
      f-1     :     0.006290
      f+2     :     0.007421
      f-2     :     0.004922
      f+3     :     0.007491
      f-3     :     0.004796
 17 C s       :     2.788433  s :     2.788433
      pz      :     1.010751  p :     3.038524
      px      :     1.003352
      py      :     1.024420
      dz2     :     0.065963  d :     0.386820
      dxz     :     0.096075
      dyz     :     0.076253
      dx2y2   :     0.057807
      dxy     :     0.090722
      f0      :     0.006729  f :     0.043053
      f+1     :     0.006846
      f-1     :     0.004621
      f+2     :     0.006113
      f-2     :     0.006826
      f+3     :     0.006902
      f-3     :     0.005017
 18 C s       :     2.791292  s :     2.791292
      pz      :     1.012334  p :     3.033337
      px      :     0.985536
      py      :     1.035467
      dz2     :     0.107579  d :     0.391674
      dxz     :     0.077580
      dyz     :     0.029374
      dx2y2   :     0.097731
      dxy     :     0.079411
      f0      :     0.005225  f :     0.041323
      f+1     :     0.006176
      f-1     :     0.003702
      f+2     :     0.005814
      f-2     :     0.007245
      f+3     :     0.006391
      f-3     :     0.006770
 19 C s       :     2.776347  s :     2.776347
      pz      :     1.016603  p :     3.033771
      px      :     0.996492
      py      :     1.020677
      dz2     :     0.068600  d :     0.405849
      dxz     :     0.097682
      dyz     :     0.082250
      dx2y2   :     0.054579
      dxy     :     0.102738
      f0      :     0.007322  f :     0.045444
      f+1     :     0.006178
      f-1     :     0.005532
      f+2     :     0.006875
      f-2     :     0.007053
      f+3     :     0.006159
      f-3     :     0.006325
 20 H s       :     0.801868  s :     0.801868
      pz      :     0.032763  p :     0.064247
      px      :     0.016064
      py      :     0.015420
 21 H s       :     0.805210  s :     0.805210
      pz      :     0.017157  p :     0.069003
      px      :     0.017769
      py      :     0.034078
 22 H s       :     0.806796  s :     0.806796
      pz      :     0.016031  p :     0.068858
      px      :     0.021349
      py      :     0.031478
 23 H s       :     0.802528  s :     0.802528
      pz      :     0.030599  p :     0.059338
      px      :     0.013226
      py      :     0.015513
 24 H s       :     0.801451  s :     0.801451
      pz      :     0.023466  p :     0.062042
      px      :     0.019392
      py      :     0.019184
 25 H s       :     0.807762  s :     0.807762
      pz      :     0.020022  p :     0.071881
      px      :     0.021980
      py      :     0.029879
 26 H s       :     0.804592  s :     0.804592
      pz      :     0.035126  p :     0.061580
      px      :     0.012031
      py      :     0.014423
 27 H s       :     0.806612  s :     0.806612
      pz      :     0.017472  p :     0.072414
      px      :     0.017641
      py      :     0.037301
 28 H s       :     0.802812  s :     0.802812
      pz      :     0.026842  p :     0.072315
      px      :     0.021799
      py      :     0.023674
 29 H s       :     0.804129  s :     0.804129
      pz      :     0.017879  p :     0.065322
      px      :     0.023582
      py      :     0.023860
 30 C s       :     2.792061  s :     2.792061
      pz      :     0.995807  p :     3.024383
      px      :     0.994567
      py      :     1.034010
      dz2     :     0.063965  d :     0.385525
      dxz     :     0.089901
      dyz     :     0.091714
      dx2y2   :     0.070488
      dxy     :     0.069457
      f0      :     0.005801  f :     0.041794
      f+1     :     0.009164
      f-1     :     0.004366
      f+2     :     0.005626
      f-2     :     0.005908
      f+3     :     0.006683
      f-3     :     0.004247
 31 C s       :     2.781854  s :     2.781854
      pz      :     1.005136  p :     3.026025
      px      :     0.996789
      py      :     1.024100
      dz2     :     0.106991  d :     0.408953
      dxz     :     0.098532
      dyz     :     0.067474
      dx2y2   :     0.050164
      dxy     :     0.085792
      f0      :     0.007178  f :     0.045289
      f+1     :     0.009134
      f-1     :     0.008505
      f+2     :     0.006880
      f-2     :     0.006015
      f+3     :     0.003202
      f-3     :     0.004376
 32 C s       :     2.777001  s :     2.777001
      pz      :     1.002891  p :     3.028742
      px      :     1.001925
      py      :     1.023926
      dz2     :     0.090739  d :     0.421488
      dxz     :     0.112973
      dyz     :     0.074632
      dx2y2   :     0.079623
      dxy     :     0.063521
      f0      :     0.009893  f :     0.045863
      f+1     :     0.006940
      f-1     :     0.006612
      f+2     :     0.005438
      f-2     :     0.006284
      f+3     :     0.006113
      f-3     :     0.004583
 33 C s       :     2.780219  s :     2.780219
      pz      :     1.008050  p :     3.022044
      px      :     0.991822
      py      :     1.022173
      dz2     :     0.083269  d :     0.413035
      dxz     :     0.109567
      dyz     :     0.077053
      dx2y2   :     0.083145
      dxy     :     0.060001
      f0      :     0.009232  f :     0.045558
      f+1     :     0.006689
      f-1     :     0.007315
      f+2     :     0.005320
      f-2     :     0.006357
      f+3     :     0.005614
      f-3     :     0.005032
 34 C s       :     2.781316  s :     2.781316
      pz      :     1.010056  p :     3.029887
      px      :     1.004640
      py      :     1.015192
      dz2     :     0.107708  d :     0.414938
      dxz     :     0.089434
      dyz     :     0.076469
      dx2y2   :     0.070739
      dxy     :     0.070588
      f0      :     0.007506  f :     0.046771
      f+1     :     0.010939
      f-1     :     0.007963
      f+2     :     0.006458
      f-2     :     0.005208
      f+3     :     0.003089
      f-3     :     0.005606
 35 H s       :     0.804797  s :     0.804797
      pz      :     0.019984  p :     0.068550
      px      :     0.017111
      py      :     0.031454
 36 H s       :     0.803285  s :     0.803285
      pz      :     0.025888  p :     0.063765
      px      :     0.014681
      py      :     0.023196
 37 H s       :     0.804929  s :     0.804929
      pz      :     0.014480  p :     0.066774
      px      :     0.029120
      py      :     0.023174
 38 H s       :     0.800350  s :     0.800350
      pz      :     0.014366  p :     0.063419
      px      :     0.015561
      py      :     0.033492
 39 H s       :     0.804077  s :     0.804077
      pz      :     0.026274  p :     0.064878
      px      :     0.022104
      py      :     0.016500
 40 H s       :     0.800840  s :     0.800840
      pz      :     0.017029  p :     0.067647
      px      :     0.016834
      py      :     0.033784
 41 H s       :     0.805112  s :     0.805112
      pz      :     0.017492  p :     0.069193
      px      :     0.016835
      py      :     0.034866
 42 H s       :     0.802329  s :     0.802329
      pz      :     0.020600  p :     0.063330
      px      :     0.026275
      py      :     0.016455
 43 H s       :     0.802377  s :     0.802377
      pz      :     0.014237  p :     0.059577
      px      :     0.013148
      py      :     0.032193
 44 H s       :     0.802881  s :     0.802881
      pz      :     0.015445  p :     0.068289
      px      :     0.031786
      py      :     0.021058
 45 C s       :     2.779558  s :     2.779558
      pz      :     1.007970  p :     3.035974
      px      :     1.015539
      py      :     1.012465
      dz2     :     0.083939  d :     0.406697
      dxz     :     0.108583
      dyz     :     0.067778
      dx2y2   :     0.073164
      dxy     :     0.073234
      f0      :     0.007964  f :     0.044913
      f+1     :     0.005641
      f-1     :     0.008224
      f+2     :     0.006480
      f-2     :     0.005159
      f+3     :     0.007126
      f-3     :     0.004318
 46 C s       :     2.792328  s :     2.792328
      pz      :     1.003089  p :     3.016127
      px      :     1.011713
      py      :     1.001326
      dz2     :     0.099612  d :     0.414700
      dxz     :     0.046214
      dyz     :     0.095960
      dx2y2   :     0.083376
      dxy     :     0.089539
      f0      :     0.005588  f :     0.045041
      f+1     :     0.005779
      f-1     :     0.007741
      f+2     :     0.004706
      f-2     :     0.008033
      f+3     :     0.004804
      f-3     :     0.008391
 47 C s       :     2.788890  s :     2.788890
      pz      :     1.004116  p :     3.033047
      px      :     1.015627
      py      :     1.013304
      dz2     :     0.081833  d :     0.395281
      dxz     :     0.081346
      dyz     :     0.093765
      dx2y2   :     0.067075
      dxy     :     0.071262
      f0      :     0.009604  f :     0.043782
      f+1     :     0.004134
      f-1     :     0.006253
      f+2     :     0.006300
      f-2     :     0.008033
      f+3     :     0.004957
      f-3     :     0.004501
 48 C s       :     2.791009  s :     2.791009
      pz      :     1.012370  p :     3.033376
      px      :     1.022122
      py      :     0.998884
      dz2     :     0.083931  d :     0.375170
      dxz     :     0.070836
      dyz     :     0.067356
      dx2y2   :     0.066187
      dxy     :     0.086860
      f0      :     0.004645  f :     0.040569
      f+1     :     0.006563
      f-1     :     0.006086
      f+2     :     0.007485
      f-2     :     0.004591
      f+3     :     0.003921
      f-3     :     0.007278
 49 C s       :     2.780294  s :     2.780294
      pz      :     1.003901  p :     3.030280
      px      :     1.031916
      py      :     0.994463
      dz2     :     0.091248  d :     0.399261
      dxz     :     0.059262
      dyz     :     0.111355
      dx2y2   :     0.088681
      dxy     :     0.048715
      f0      :     0.007566  f :     0.043674
      f+1     :     0.007686
      f-1     :     0.007597
      f+2     :     0.004273
      f-2     :     0.006733
      f+3     :     0.006283
      f-3     :     0.003536
 50 H s       :     0.802706  s :     0.802706
      pz      :     0.016507  p :     0.069739
      px      :     0.021525
      py      :     0.031707
 51 H s       :     0.807639  s :     0.807639
      pz      :     0.023839  p :     0.066162
      px      :     0.027366
      py      :     0.014957
 52 H s       :     0.803396  s :     0.803396
      pz      :     0.028861  p :     0.058846
      px      :     0.013062
      py      :     0.016922
 53 H s       :     0.805865  s :     0.805865
      pz      :     0.013661  p :     0.063891
      px      :     0.032299
      py      :     0.017931
 54 H s       :     0.795825  s :     0.795825
      pz      :     0.019194  p :     0.064020
      px      :     0.017707
      py      :     0.027118
 55 H s       :     0.805005  s :     0.805005
      pz      :     0.016569  p :     0.066666
      px      :     0.032960
      py      :     0.017138
 56 H s       :     0.805644  s :     0.805644
      pz      :     0.015997  p :     0.066492
      px      :     0.030105
      py      :     0.020390
 57 H s       :     0.805822  s :     0.805822
      pz      :     0.034412  p :     0.073481
      px      :     0.020815
      py      :     0.018254
 58 H s       :     0.804373  s :     0.804373
      pz      :     0.016892  p :     0.072113
      px      :     0.038394
      py      :     0.016827
 59 H s       :     0.805286  s :     0.805286
      pz      :     0.022059  p :     0.066991
      px      :     0.017486
      py      :     0.027446
 60 C s       :     2.787749  s :     2.787749
      pz      :     1.007663  p :     3.030936
      px      :     1.016535
      py      :     1.006737
      dz2     :     0.084897  d :     0.391661
      dxz     :     0.066175
      dyz     :     0.096076
      dx2y2   :     0.100467
      dxy     :     0.044046
      f0      :     0.007924  f :     0.043150
      f+1     :     0.006828
      f-1     :     0.005483
      f+2     :     0.005829
      f-2     :     0.006972
      f+3     :     0.004973
      f-3     :     0.005141
 61 C s       :     2.769056  s :     2.769056
      pz      :     0.997290  p :     3.032764
      px      :     1.018168
      py      :     1.017306
      dz2     :     0.091149  d :     0.420901
      dxz     :     0.101621
      dyz     :     0.063568
      dx2y2   :     0.077657
      dxy     :     0.086905
      f0      :     0.006708  f :     0.047308
      f+1     :     0.006800
      f-1     :     0.007653
      f+2     :     0.006440
      f-2     :     0.006305
      f+3     :     0.007815
      f-3     :     0.005587
 62 C s       :     2.789830  s :     2.789830
      pz      :     0.996153  p :     3.022858
      px      :     1.023785
      py      :     1.002920
      dz2     :     0.091036  d :     0.401654
      dxz     :     0.041569
      dyz     :     0.097402
      dx2y2   :     0.086916
      dxy     :     0.084732
      f0      :     0.005685  f :     0.045121
      f+1     :     0.005748
      f-1     :     0.006870
      f+2     :     0.003913
      f-2     :     0.008751
      f+3     :     0.004766
      f-3     :     0.009388
 63 C s       :     2.791084  s :     2.791084
      pz      :     1.002401  p :     3.030981
      px      :     1.020224
      py      :     1.008357
      dz2     :     0.084660  d :     0.391841
      dxz     :     0.077125
      dyz     :     0.088604
      dx2y2   :     0.056149
      dxy     :     0.085302
      f0      :     0.008079  f :     0.042711
      f+1     :     0.004306
      f-1     :     0.006554
      f+2     :     0.007874
      f-2     :     0.006292
      f+3     :     0.005400
      f-3     :     0.004205
 64 C s       :     2.805230  s :     2.805230
      pz      :     1.006174  p :     3.020716
      px      :     1.013396
      py      :     1.001146
      dz2     :     0.067021  d :     0.390832
      dxz     :     0.090694
      dyz     :     0.086400
      dx2y2   :     0.060273
      dxy     :     0.086445
      f0      :     0.004941  f :     0.042364
      f+1     :     0.006019
      f-1     :     0.007995
      f+2     :     0.006750
      f-2     :     0.005635
      f+3     :     0.003485
      f-3     :     0.007539
 65 H s       :     0.800754  s :     0.800754
      pz      :     0.014913  p :     0.066039
      px      :     0.035819
      py      :     0.015307
 66 H s       :     0.803965  s :     0.803965
      pz      :     0.019609  p :     0.068659
      px      :     0.015522
      py      :     0.033527
 67 H s       :     0.807137  s :     0.807137
      pz      :     0.018174  p :     0.075610
      px      :     0.024013
      py      :     0.033423
 68 H s       :     0.802024  s :     0.802024
      pz      :     0.027575  p :     0.065401
      px      :     0.022734
      py      :     0.015093
 69 H s       :     0.802941  s :     0.802941
      pz      :     0.014304  p :     0.067113
      px      :     0.033540
      py      :     0.019270
 70 H s       :     0.802569  s :     0.802569
      pz      :     0.030424  p :     0.061585
      px      :     0.013736
      py      :     0.017425
 71 H s       :     0.802486  s :     0.802486
      pz      :     0.017648  p :     0.067814
      px      :     0.033333
      py      :     0.016833
 72 H s       :     0.803406  s :     0.803406
      pz      :     0.016441  p :     0.066584
      px      :     0.021606
      py      :     0.028537
 73 H s       :     0.806381  s :     0.806381
      pz      :     0.027221  p :     0.061939
      px      :     0.020265
      py      :     0.014453
 74 H s       :     0.803223  s :     0.803223
      pz      :     0.013856  p :     0.058795
      px      :     0.025497
      py      :     0.019442
 75 C s       :     2.770114  s :     2.770114
      pz      :     1.003071  p :     3.026113
      px      :     1.013238
      py      :     1.009804
      dz2     :     0.088103  d :     0.430770
      dxz     :     0.081593
      dyz     :     0.084954
      dx2y2   :     0.071260
      dxy     :     0.104860
      f0      :     0.004523  f :     0.048270
      f+1     :     0.007430
      f-1     :     0.007931
      f+2     :     0.009006
      f-2     :     0.005993
      f+3     :     0.005288
      f-3     :     0.008098
 76 C s       :     2.762661  s :     2.762661
      pz      :     1.014695  p :     3.023858
      px      :     1.003711
      py      :     1.005452
      dz2     :     0.083870  d :     0.441677
      dxz     :     0.067552
      dyz     :     0.117469
      dx2y2   :     0.114653
      dxy     :     0.058133
      f0      :     0.008176  f :     0.050645
      f+1     :     0.006092
      f-1     :     0.007990
      f+2     :     0.007177
      f-2     :     0.007199
      f+3     :     0.008209
      f-3     :     0.005801
 77 C s       :     2.776654  s :     2.776654
      pz      :     0.996005  p :     3.009996
      px      :     1.004541
      py      :     1.009450
      dz2     :     0.087715  d :     0.429475
      dxz     :     0.095610
      dyz     :     0.072759
      dx2y2   :     0.070594
      dxy     :     0.102797
      f0      :     0.006276  f :     0.050329
      f+1     :     0.007117
      f-1     :     0.007711
      f+2     :     0.008500
      f-2     :     0.006730
      f+3     :     0.006387
      f-3     :     0.007607
 78 C s       :     2.777090  s :     2.777090
      pz      :     1.004142  p :     3.016206
      px      :     1.003390
      py      :     1.008674
      dz2     :     0.105294  d :     0.436882
      dxz     :     0.055317
      dyz     :     0.092028
      dx2y2   :     0.100725
      dxy     :     0.083517
      f0      :     0.006018  f :     0.050325
      f+1     :     0.007093
      f-1     :     0.007442
      f+2     :     0.004622
      f-2     :     0.010120
      f+3     :     0.006428
      f-3     :     0.008601
 79 C s       :     2.774109  s :     2.774109
      pz      :     1.012530  p :     3.026834
      px      :     1.006774
      py      :     1.007529
      dz2     :     0.083062  d :     0.423836
      dxz     :     0.085611
      dyz     :     0.097676
      dx2y2   :     0.083350
      dxy     :     0.074138
      f0      :     0.010057  f :     0.048214
      f+1     :     0.003994
      f-1     :     0.007035
      f+2     :     0.008795
      f-2     :     0.007097
      f+3     :     0.006001
      f-3     :     0.005234
 80 H s       :     0.800105  s :     0.800105
      pz      :     0.015127  p :     0.062913
      px      :     0.025067
      py      :     0.022720
 81 H s       :     0.797769  s :     0.797769
      pz      :     0.031186  p :     0.067628
      px      :     0.021965
      py      :     0.014477
 82 H s       :     0.799405  s :     0.799405
      pz      :     0.024085  p :     0.066933
      px      :     0.015514
      py      :     0.027333
 83 H s       :     0.796233  s :     0.796233
      pz      :     0.014560  p :     0.061082
      px      :     0.033047
      py      :     0.013475
 84 H s       :     0.802900  s :     0.802900
      pz      :     0.016008  p :     0.069740
      px      :     0.025271
      py      :     0.028461
 85 H s       :     0.795026  s :     0.795026
      pz      :     0.024075  p :     0.054511
      px      :     0.019201
      py      :     0.011235
 86 H s       :     0.802369  s :     0.802369
      pz      :     0.012552  p :     0.059915
      px      :     0.032905
      py      :     0.014458
 87 H s       :     0.797029  s :     0.797029
      pz      :     0.030692  p :     0.062701
      px      :     0.016706
      py      :     0.015304
 88 H s       :     0.794908  s :     0.794908
      pz      :     0.016693  p :     0.061385
      px      :     0.030323
      py      :     0.014369
 89 H s       :     0.802975  s :     0.802975
      pz      :     0.019504  p :     0.068091
      px      :     0.017660
      py      :     0.030927


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2376     6.0000    -0.2376     3.9805     3.6590     0.3215
  1 C      6.1777     6.0000    -0.1777     3.9210     3.5946     0.3263
  2 C      6.2811     6.0000    -0.2811     3.9880     3.6555     0.3325
  3 C      6.1707     6.0000    -0.1707     3.9852     3.6666     0.3186
  4 C      6.2352     6.0000    -0.2352     4.0099     3.6912     0.3187
  5 H      0.8912     1.0000     0.1088     0.9784     0.9245     0.0539
  6 H      0.8829     1.0000     0.1171     0.9735     0.9245     0.0490
  7 H      0.9312     1.0000     0.0688     1.0147     0.9607     0.0540
  8 H      0.8799     1.0000     0.1201     0.9771     0.9262     0.0509
  9 H      0.8897     1.0000     0.1103     0.9782     0.9278     0.0505
 10 H      0.8807     1.0000     0.1193     0.9765     0.9246     0.0519
 11 H      0.8909     1.0000     0.1091     0.9828     0.9331     0.0497
 12 H      0.8840     1.0000     0.1160     0.9785     0.9267     0.0518
 13 H      0.8857     1.0000     0.1143     0.9745     0.9214     0.0531
 14 H      0.8856     1.0000     0.1144     0.9786     0.9289     0.0497
 15 C      6.2690     6.0000    -0.2690     3.9822     3.6598     0.3224
 16 C      6.2070     6.0000    -0.2070     3.9813     3.6581     0.3232
 17 C      6.2268     6.0000    -0.2268     4.0016     3.6786     0.3230
 18 C      6.2353     6.0000    -0.2353     3.9639     3.6342     0.3298
 19 C      6.2319     6.0000    -0.2319     3.9865     3.6708     0.3156
 20 H      0.8821     1.0000     0.1179     0.9717     0.9192     0.0525
 21 H      0.8872     1.0000     0.1128     0.9716     0.9199     0.0517
 22 H      0.8861     1.0000     0.1139     0.9798     0.9289     0.0509
 23 H      0.8860     1.0000     0.1140     0.9755     0.9225     0.0530
 24 H      0.8803     1.0000     0.1197     0.9717     0.9200     0.0517
 25 H      0.8687     1.0000     0.1313     0.9763     0.9278     0.0485
 26 H      0.8733     1.0000     0.1267     0.9691     0.9168     0.0524
 27 H      0.8895     1.0000     0.1105     0.9777     0.9262     0.0515
 28 H      0.8845     1.0000     0.1155     0.9753     0.9263     0.0490
 29 H      0.8855     1.0000     0.1145     0.9732     0.9228     0.0504
 30 C      6.2255     6.0000    -0.2255     4.0077     3.6885     0.3192
 31 C      6.2031     6.0000    -0.2031     3.9885     3.6748     0.3138
 32 C      6.2433     6.0000    -0.2433     3.9902     3.6739     0.3163
 33 C      6.2057     6.0000    -0.2057     3.9776     3.6632     0.3144
 34 C      6.2307     6.0000    -0.2307     3.9755     3.6587     0.3168
 35 H      0.8840     1.0000     0.1160     0.9772     0.9275     0.0497
 36 H      0.8856     1.0000     0.1144     0.9780     0.9264     0.0515
 37 H      0.8858     1.0000     0.1142     0.9763     0.9265     0.0498
 38 H      0.8929     1.0000     0.1071     0.9772     0.9256     0.0516
 39 H      0.8809     1.0000     0.1191     0.9761     0.9251     0.0510
 40 H      0.8939     1.0000     0.1061     0.9730     0.9215     0.0514
 41 H      0.8941     1.0000     0.1059     0.9785     0.9288     0.0496
 42 H      0.8909     1.0000     0.1091     0.9767     0.9251     0.0516
 43 H      0.8899     1.0000     0.1101     0.9746     0.9215     0.0531
 44 H      0.8937     1.0000     0.1063     0.9836     0.9334     0.0502
 45 C      6.2389     6.0000    -0.2389     3.9676     3.6507     0.3168
 46 C      6.2147     6.0000    -0.2147     3.9761     3.6554     0.3206
 47 C      6.2124     6.0000    -0.2124     3.9887     3.6727     0.3160
 48 C      6.2337     6.0000    -0.2337     4.0041     3.6858     0.3183
 49 C      6.2153     6.0000    -0.2153     3.9806     3.6651     0.3155
 50 H      0.8883     1.0000     0.1117     0.9768     0.9268     0.0500
 51 H      0.8950     1.0000     0.1050     0.9833     0.9313     0.0520
 52 H      0.8923     1.0000     0.1077     0.9748     0.9209     0.0539
 53 H      0.8916     1.0000     0.1084     0.9764     0.9248     0.0516
 54 H      0.8942     1.0000     0.1058     0.9774     0.9248     0.0526
 55 H      0.8760     1.0000     0.1240     0.9764     0.9272     0.0492
 56 H      0.8812     1.0000     0.1188     0.9746     0.9245     0.0502
 57 H      0.8892     1.0000     0.1108     0.9810     0.9319     0.0491
 58 H      0.8915     1.0000     0.1085     0.9790     0.9296     0.0494
 59 H      0.8855     1.0000     0.1145     0.9744     0.9241     0.0502
 60 C      6.1869     6.0000    -0.1869     3.9631     3.6467     0.3164
 61 C      6.2303     6.0000    -0.2303     3.9745     3.6620     0.3125
 62 C      6.2156     6.0000    -0.2156     3.9675     3.6495     0.3181
 63 C      6.2158     6.0000    -0.2158     3.9940     3.6776     0.3164
 64 C      6.2283     6.0000    -0.2283     3.9878     3.6638     0.3240
 65 H      0.9189     1.0000     0.0811     1.0001     0.9467     0.0534
 66 H      0.8879     1.0000     0.1121     0.9825     0.9328     0.0497
 67 H      0.8889     1.0000     0.1111     0.9802     0.9326     0.0475
 68 H      0.8950     1.0000     0.1050     0.9747     0.9232     0.0515
 69 H      0.8920     1.0000     0.1080     0.9801     0.9297     0.0504
 70 H      0.8912     1.0000     0.1088     0.9787     0.9266     0.0521
 71 H      0.8884     1.0000     0.1116     0.9813     0.9312     0.0501
 72 H      0.8873     1.0000     0.1127     0.9782     0.9281     0.0500
 73 H      0.8825     1.0000     0.1175     0.9758     0.9241     0.0516
 74 H      0.8917     1.0000     0.1083     0.9767     0.9231     0.0536
 75 C      6.2478     6.0000    -0.2478     3.9793     3.6631     0.3161
 76 C      6.2082     6.0000    -0.2082     4.0041     3.6948     0.3094
 77 C      6.1952     6.0000    -0.1952     3.9850     3.6717     0.3133
 78 C      6.2144     6.0000    -0.2144     3.9740     3.6573     0.3167
 79 C      6.2461     6.0000    -0.2461     3.9758     3.6580     0.3178
 80 H      0.8846     1.0000     0.1154     0.9769     0.9247     0.0522
 81 H      0.8879     1.0000     0.1121     0.9754     0.9239     0.0515
 82 H      0.8846     1.0000     0.1154     0.9797     0.9300     0.0497
 83 H      0.8890     1.0000     0.1110     0.9741     0.9219     0.0523
 84 H      0.8904     1.0000     0.1096     0.9822     0.9337     0.0486
 85 H      0.8975     1.0000     0.1025     0.9771     0.9219     0.0553
 86 H      0.8875     1.0000     0.1125     0.9767     0.9242     0.0525
 87 H      0.8961     1.0000     0.1039     0.9770     0.9240     0.0529
 88 H      0.8919     1.0000     0.1081     0.9784     0.9251     0.0533
 89 H      0.8814     1.0000     0.1186     0.9752     0.9256     0.0496

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9041 B(  0-C ,  4-C ) :   0.9112 B(  0-C ,  5-H ) :   0.9331 
B(  0-C ,  6-H ) :   0.9434 B(  1-C ,  2-C ) :   0.8799 B(  1-C ,  7-H ) :   0.9493 
B(  1-C ,  8-H ) :   0.9282 B(  2-C ,  3-C ) :   0.9146 B(  2-C ,  9-H ) :   0.9442 
B(  2-C , 10-H ) :   0.9297 B(  3-C ,  4-C ) :   0.9341 B(  3-C , 11-H ) :   0.9375 
B(  3-C , 12-H ) :   0.9262 B(  4-C , 13-H ) :   0.9321 B(  4-C , 14-H ) :   0.9403 
B( 15-C , 16-C ) :   0.9085 B( 15-C , 19-C ) :   0.9219 B( 15-C , 20-H ) :   0.9410 
B( 15-C , 21-H ) :   0.9371 B( 16-C , 17-C ) :   0.9239 B( 16-C , 22-H ) :   0.9422 
B( 16-C , 23-H ) :   0.9302 B( 17-C , 18-C ) :   0.9072 B( 17-C , 24-H ) :   0.9275 
B( 17-C , 25-H ) :   0.9377 B( 18-C , 19-C ) :   0.8983 B( 18-C , 26-H ) :   0.9356 
B( 18-C , 27-H ) :   0.9444 B( 19-C , 28-H ) :   0.9443 B( 19-C , 29-H ) :   0.9377 
B( 30-C , 31-C ) :   0.9223 B( 30-C , 34-C ) :   0.9106 B( 30-C , 35-H ) :   0.9427 
B( 30-C , 36-H ) :   0.9368 B( 31-C , 32-C ) :   0.9208 B( 31-C , 37-H ) :   0.9336 
B( 31-C , 38-H ) :   0.9385 B( 32-C , 33-C ) :   0.9140 B( 32-C , 39-H ) :   0.9334 
B( 32-C , 40-H ) :   0.9443 B( 33-C , 34-C ) :   0.9136 B( 33-C , 41-H ) :   0.9409 
B( 33-C , 42-H ) :   0.9364 B( 34-C , 43-H ) :   0.9338 B( 34-C , 44-H ) :   0.9444 
B( 45-C , 46-C ) :   0.9055 B( 45-C , 49-C ) :   0.9074 B( 45-C , 50-H ) :   0.9406 
B( 45-C , 51-H ) :   0.9395 B( 46-C , 47-C ) :   0.9214 B( 46-C , 52-H ) :   0.9345 
B( 46-C , 53-H ) :   0.9370 B( 47-C , 48-C ) :   0.9135 B( 47-C , 54-H ) :   0.9400 
B( 47-C , 55-H ) :   0.9345 B( 48-C , 49-C ) :   0.9134 B( 48-C , 56-H ) :   0.9367 
B( 48-C , 57-H ) :   0.9452 B( 49-C , 58-H ) :   0.9481 B( 49-C , 59-H ) :   0.9392 
B( 60-C , 61-C ) :   0.9057 B( 60-C , 64-C ) :   0.9044 B( 60-C , 65-H ) :   0.9452 
B( 60-C , 66-H ) :   0.9370 B( 61-C , 62-C ) :   0.9041 B( 61-C , 67-H ) :   0.9510 
B( 61-C , 68-H ) :   0.9397 B( 62-C , 63-C ) :   0.9146 B( 62-C , 69-H ) :   0.9416 
B( 62-C , 70-H ) :   0.9347 B( 63-C , 64-C ) :   0.9236 B( 63-C , 71-H ) :   0.9381 
B( 63-C , 72-H ) :   0.9383 B( 64-C , 73-H ) :   0.9301 B( 64-C , 74-H ) :   0.9366 
B( 75-C , 76-C ) :   0.9150 B( 75-C , 79-C ) :   0.9025 B( 75-C , 80-H ) :   0.9375 
B( 75-C , 81-H ) :   0.9373 B( 76-C , 77-C ) :   0.9310 B( 76-C , 82-H ) :   0.9383 
B( 76-C , 83-H ) :   0.9385 B( 77-C , 78-C ) :   0.9099 B( 77-C , 84-H ) :   0.9396 
B( 77-C , 85-H ) :   0.9358 B( 78-C , 79-C ) :   0.9204 B( 78-C , 86-H ) :   0.9354 
B( 78-C , 87-H ) :   0.9430 B( 79-C , 88-H ) :   0.9335 B( 79-C , 89-H ) :   0.9361 



-------
TIMINGS
-------

Total time                : 1707.421 sec
Integral trafo            :   17.239 sec (  1.0%)
FC preparation            :   38.016 sec (  2.2%)
I/O of integrals          :    0.558 sec (  0.0%)
K(i,j) Operators          :   99.892 sec (  5.9%)
T(i,j) pair energies      :    8.273 sec (  0.5%)
V-calculation             :    0.123 sec (  0.0%)
V**(-1/2)                 :    0.852 sec (  0.0%)
Gamma(ia|P)               :   92.230 sec (  5.4%)
Gamma-Trafo               :    6.775 sec (  0.4%)
D(virtual)                :    2.752 sec (  0.2%)
D(internal)               :  245.598 sec ( 14.4%)
W(virtual)                :    5.498 sec (  0.3%)
W(internal)               :  586.539 sec ( 34.4%)
L(virtual)                :   78.377 sec (  4.6%)
L(internal)               :    3.412 sec (  0.2%)
G(D)                      :   20.323 sec (  1.2%)
G(Z)                      :   20.841 sec (  1.2%)
Z-Vector Solution         :   51.444 sec (  3.0%)
3-Index Derivative        :  106.559 sec (  6.2%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   20.901 sec (  1.2%)
Separable Gradient (COSX) :  154.712 sec (  9.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.275817092 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.04240030   0.01164906   0.00855047
  1:   0.01241839   0.03025800  -0.01233914
  2:  -0.04578552  -0.00208050   0.05033116
  3:  -0.02071703  -0.02403011  -0.02566289
  4:   0.01757875  -0.02711558  -0.00423573
  5:   0.01457406  -0.00647336  -0.02068924
  6:   0.01835390  -0.00431165   0.00882156
  7:  -0.00125162  -0.02432673   0.00590290
  8:   0.00782993   0.00917544  -0.00824003
  9:   0.03476292  -0.00803980  -0.00668975
 10:   0.00058229   0.01479645   0.01056150
 11:   0.00422795   0.01748187  -0.00929092
 12:   0.02218153  -0.00439911   0.00908994
 13:  -0.02099498   0.01426004  -0.01109946
 14:  -0.00062178   0.00290264   0.00516227
 15:  -0.00623920  -0.00425290   0.02243267
 16:   0.00864467   0.01013508   0.01359864
 17:   0.03003996  -0.02679667  -0.00508289
 18:   0.00644067  -0.00606641  -0.01459955
 19:  -0.02707718   0.01686478  -0.00450976
 20:  -0.00395344   0.01652291  -0.00659365
 21:  -0.01522903  -0.01472995  -0.01347208
 22:  -0.00066905  -0.01082194   0.00747953
 23:  -0.00010872  -0.00856415  -0.02390913
 24:   0.00937287   0.01077781   0.01073751
 25:  -0.00823644   0.01634098   0.00087035
 26:   0.00387954  -0.01220239   0.01990585
 27:  -0.01018912   0.02509623   0.00985157
 28:   0.01629409  -0.01508020  -0.01686208
 29:  -0.00451466   0.00312244  -0.00111515
 30:  -0.00934072   0.02071585   0.00707919
 31:   0.00696929  -0.01053072  -0.02049740
 32:   0.02326405  -0.00383966   0.02140549
 33:  -0.00899327  -0.02257117   0.01533250
 34:  -0.00795694   0.02431810  -0.00600104
 35:   0.00244615  -0.01046695  -0.00066938
 36:  -0.00461531  -0.00585188   0.00776839
 37:   0.00047319   0.00800963  -0.00793687
 38:  -0.00126453   0.00758503  -0.00044585
 39:  -0.00116309   0.01306546  -0.01066805
 40:   0.01218224  -0.00932062  -0.00278513
 41:  -0.00208471   0.01555877   0.00399606
 42:  -0.01065655   0.00269942   0.00260712
 43:  -0.00488867  -0.02157605  -0.00057450
 44:   0.00667743  -0.00783552  -0.00868405
 45:   0.01010509   0.01409219  -0.00626274
 46:  -0.00600413  -0.00709729   0.02970290
 47:  -0.03502252   0.00810080   0.01058025
 48:   0.00214293  -0.02025194   0.03047501
 49:   0.01441829   0.01340661   0.00073550
 50:   0.00479155  -0.01765800  -0.00516619
 51:  -0.00012094   0.01211789   0.00023973
 52:   0.01015203  -0.00994358  -0.02039430
 53:  -0.00518223   0.00460836  -0.00080758
 54:   0.00174922   0.00116445  -0.01380839
 55:  -0.00079156  -0.00423533  -0.00787756
 56:   0.00222584   0.00738722   0.01176751
 57:   0.01920436  -0.00296461  -0.02515947
 58:  -0.02759598   0.00186600  -0.00197090
 59:   0.00971321  -0.00101039  -0.00140251
 60:   0.00821572  -0.01951617   0.00742467
 61:  -0.03583523  -0.03518570   0.00252161
 62:  -0.02058639  -0.01115109  -0.00109095
 63:   0.00520718   0.02450559   0.01321157
 64:  -0.00851457  -0.00105395  -0.00131360
 65:   0.00147036   0.00459094   0.00359369
 66:  -0.00066956   0.00424084  -0.01328374
 67:   0.02092341   0.03976591  -0.00091549
 68:  -0.00651379   0.00289880  -0.00249921
 69:   0.00997088  -0.01257551  -0.00119562
 70:   0.01144586   0.00328232  -0.01505872
 71:   0.00092422  -0.00925227  -0.00935874
 72:   0.00257149  -0.00322806   0.00431086
 73:  -0.01020835  -0.00341020   0.01307610
 74:   0.02185193   0.01615387   0.00074855
 75:   0.01235110   0.05129026   0.01611179
 76:  -0.03792701  -0.00578743   0.00396934
 77:  -0.03911913   0.00948844  -0.03085639
 78:   0.00679743  -0.01924981  -0.03961197
 79:   0.03552138   0.00036777   0.00584457
 80:  -0.00320306  -0.01593900  -0.00650880
 81:   0.00256502  -0.01426683   0.00670938
 82:   0.00555790  -0.00359512   0.00920797
 83:   0.01289284  -0.00103564  -0.00374546
 84:   0.00381488  -0.02161116  -0.00462714
 85:   0.02943778  -0.01591601   0.02747087
 86:  -0.01677100   0.01633145   0.00372079
 87:   0.01626176   0.01251426   0.00962598
 88:  -0.01762717   0.00004342   0.00325595
 89:  -0.01011735   0.00749360  -0.00013245

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.249020
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.275817092051
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (37.858234, 39.537680 43.746696)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.07166      -0.52237       0.42995
Nuclear contribution   :      0.01607       0.59447      -0.41774
                        -----------------------------------------
Total Dipole Moment    :     -0.05559       0.07210       0.01221
                        -----------------------------------------
Magnitude (a.u.)       :      0.09185
Magnitude (Debye)      :      0.23348



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002361     0.001995     0.001610 
Rotational constants in MHz :    70.768482    59.805478    48.267456 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.083170    -0.038769     0.004128 
x,y,z [Debye]:    -0.211402    -0.098542     0.010494 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (37.858234, 39.537680 43.746696)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.07107      -0.52117       0.42910
Nuclear contribution   :      0.01607       0.59447      -0.41774
                        -----------------------------------------
Total Dipole Moment    :     -0.05501       0.07331       0.01136
                        -----------------------------------------
Magnitude (a.u.)       :      0.09235
Magnitude (Debye)      :      0.23474



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002361     0.001995     0.001610 
Rotational constants in MHz :    70.768482    59.805478    48.267456 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.083062    -0.040214     0.003477 
x,y,z [Debye]:    -0.211128    -0.102216     0.008837 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (37.858234, 39.537680 43.746696)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.05416      -0.51069       0.41285
Nuclear contribution   :      0.01607       0.59447      -0.41774
                        -----------------------------------------
Total Dipole Moment    :     -0.03809       0.08378      -0.00489
                        -----------------------------------------
Magnitude (a.u.)       :      0.09216
Magnitude (Debye)      :      0.23426



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002361     0.001995     0.001610 
Rotational constants in MHz :    70.768482    59.805478    48.267456 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.070271    -0.059033    -0.008443 
x,y,z [Debye]:    -0.178616    -0.150049    -0.021460 

 

Timings for individual modules:

Sum of individual times         ...     1931.551 sec (=  32.193 min)
GTO integral calculation        ...        5.425 sec (=   0.090 min)   0.3 %
SCF iterations                  ...      215.121 sec (=   3.585 min)  11.1 %
MP2 module                      ...     1711.005 sec (=  28.517 min)  88.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 17 seconds 510 msec
